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The id(s) for emsiles = CC(=O)Oc1ccccc1C(=O)[O] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 78647
Use id=% instead of esmiles to print other entries.
mformula = C9H7O4
iupac = 2-acetyloxybenzoic acid anion
PubChem = 2244
PubChem LCSS = 2244
cas = 50-78-2
kegg = C01405 D00109
synonyms = aspirin; ACETYLSALICYLIC ACID; 50-78-2; 2-Acetoxybenzoic acid; 2-(Acetyloxy)benzoic acid; Acetylsalicylate; O-Acetylsalicylic acid; o-Acetoxybenzoic acid; Acenterine; Acetophen; Acetosal; Acylpyrin; Easprin; Ecotrin; Salicylic acid acetate; Acetosalin; Aspirdrops; Polopiryna; Salcetogen; Aceticyl; Acetonyl; Acetylin; Acidum acetylsalicylicum; Benaspir; Colfarit; Empirin; Endydol; Measurin; Rhodine; Saletin; o-Carboxyphenyl acetate; Enterosarein; Enterosarine; Acetisal; Acetylsal; Aspirine; Bialpirinia; Entericin; Enterophen; Micristin; Pharmacin; Premaspin; Salacetin; Solpyron; Temperal; Acesal; Acisal; Asagran; Asteric; Duramax; Ecolen; Extren; Globoid; Helicon; Idragin; Rhonal; Aspro; Novid; Rheumintabletten; Yasta; Solprin acid; Benzoic acid, 2-(acetyloxy)-; Acimetten; Bialpirina; Claradin; Clariprin; Delgesic; Entrophen; Globentyl; Neuronika; Acetilum acidulatum; Cemirit; Decaten; Levius; Pirseal; Solfrin; Acetilsalicilico; Adiro; Aspec; Acetosalic acid; 2-acetyloxybenzoic acid; Dolean pH 8; Triple-sal; Spira-Dine; ZORprin; Contrheuma retard; Bi-prin; XAXA; Acido acetilsalicilico; Acide acetylsalicylique; Persistin; Bayer; 2-Carboxyphenyl acetate; A.S.A. empirin; ASA; 8-hour Bayer; Endosprin; Kapsazal; Asatard; Durlaza; Bayer Plus; Acetylsalicylsaure; Rheumin tabletten; Solprin; Tasprin; Nu-seals aspirin; Salicylic acid, acetate; Acido O-acetil-benzoico; Kyselina acetylsalicylova; 2-Acetoxybenzenecarboxylic acid; Acetylsalicylsaeure; Azetylsalizylsaeure; SP 189; St. Joseph Aspirin for Adults; A.S.A.; St. Joseph; Kyselina 2-acetoxybenzoova; AC 5230; Acetylsalicyclic acid; Acetylsalicylicum acidum; Aspropharm; Cardioaspirin; Acetard; CHEBI:15365; acetyl salicylate; S-211; ECM; NSC-27223; acide 2-(acetyloxy)benzoique; Bayer Extra Strength Aspirin for Migraine Pain; Aspirin (Standard); NSC-406186; R16CO5Y76E; DTXSID5020108; 2-(acetyloxy)benzoate; o-(Acetyloxy)benzoic acid; benzoic acid, 2-acetoxy-; BAY1019036; DTXCID50108; Acetylsalicylic acid (who-ip); AXOTAL COMPONENT ASPIRIN; AZDONE COMPONENT ASPIRIN; CODOXY COMPONENT ASPIRIN; AGGRENOX COMPONENT ASPIRIN; Aspirin form II; DUOCOVER COMPONENT ASPIRIN; EXCEDRIN COMPONENT ASPIRIN; FIORINAL COMPONENT ASPIRIN; NORGESIC COMPONENT ASPIRIN; PERCODAN COMPONENT ASPIRIN; Q-GESIC COMPONENT ASPIRIN; ROXIPRIN COMPONENT ASPIRIN; VICOPRIN COMPONENT ASPIRIN; YOSPRALA COMPONENT ASPIRIN; DUOPLAVIN COMPONENT ASPIRIN; EQUAGESIC COMPONENT ASPIRIN; INVAGESIC COMPONENT ASPIRIN; LANORINAL COMPONENT ASPIRIN; MICRAININ COMPONENT ASPIRIN; ROBAXISAL COMPONENT ASPIRIN; component of Midol; ASPIRIN COMPONENT OF AXOTAL; ASPIRIN COMPONENT OF AZDONE; ASPIRIN COMPONENT OF CODOXY; NSC27223; ORPHENGESIC COMPONENT ASPIRIN; ASPIRIN COMPONENT OF AGGRENOX; ASPIRIN COMPONENT OF DUOCOVER; ASPIRIN COMPONENT OF EXCEDRIN; ASPIRIN COMPONENT OF FIORINAL; ASPIRIN COMPONENT OF NORGESIC; ASPIRIN COMPONENT OF PERCODAN; ASPIRIN COMPONENT OF Q-GESIC; ASPIRIN COMPONENT OF ROXIPRIN; ASPIRIN COMPONENT OF VICOPRIN; ASPIRIN COMPONENT OF YOSPRALA; SYNALGOS-DC COMPONENT ASPIRIN; component of Synirin; ASPIRIN COMPONENT OF DUOPLAVIN; ASPIRIN COMPONENT OF EQUAGESIC; ASPIRIN COMPONENT OF INVAGESIC; ASPIRIN COMPONENT OF LANORINAL; ASPIRIN COMPONENT OF MICRAININ; ASPIRIN COMPONENT OF ROBAXISAL; NSC406186; component of Zactirin; MEPRO-ASPIRIN COMPONENT ASPIRIN; PERCODAN-DEMI COMPONENT ASPIRIN; PRAVIGARD PAC COMPONENT ASPIRIN; SOMA COMPOUND COMPONENT ASPIRIN; ASPIRIN COMPONENT OF ORPHENGESIC; component of Coricidin; component of Persistin; component of Robaxisal; o-Acetoxybenzoate; ASPIRIN COMPONENT OF SYNALGOS-DC; DARVON COMPOUND COMPONENT ASPIRIN; INVAGESIC FORTE COMPONENT ASPIRIN; TALWIN COMPOUND COMPONENT ASPIRIN; NCGC00015067-04; Acetysal; ACIDUM ACETYLSALICYLICUM (WHO-IP); ASPIRIN COMPONENT OF MEPRO-ASPIRIN; ASPIRIN COMPONENT OF PERCODAN-DEMI; ASPIRIN COMPONENT OF PRAVIGARD PAC; ASPIRIN COMPONENT OF SOMA COMPOUND; Istopirin; Magnecyl; Medisyl; Polopirin; ORPHENGESIC FORTE COMPONENT ASPIRIN; Ronal; ASPIRIN COMPONENT OF DARVON COMPOUND; ASPIRIN COMPONENT OF INVAGESIC FORTE; ASPIRIN COMPONENT OF TALWIN COMPOUND; ASPIRIN (MART.); ASPIRIN [MART.]; Bayer Buffered; ASPIRIN COMPONENT OF ORPHENGESIC FORTE; Aspro Clear; component of Ascodeen-30; ASPIRIN (USP-RS); ASPIRIN [USP-RS]; WLN: QVR BOV1; aspirin (acetylsalicylic acid); AcetylsalicylicAcid; Aspirina 03; Acetylsalycilic acid; acetyl salicylic acid; ASPIRIN (USP MONOGRAPH); ASPIRIN [USP MONOGRAPH]; component of Darvon with A.S.A; Bayer Aspirin 8 Hour; Asaphen; Aspalon; Asprin; Bayer Children's Aspirin; Nu-seals; component of St. Joseph Cold Tablets; Aspir-Mox; Durlaza ER; Acetylsalicylsaure [German]; CAS-50-78-2; Acetoxybenzoic acid; Acetysalicylic acid; AIN; SMR000059138; Ascoden-30; CCRIS 3243; HSDB 652; Acide acetylsalicylique [French]; Acido acetilsalicilico [Italian]; Kyselina acetylsalicylova [Czech]; Acido O-acetil-benzoico [Italian]; SR-01000075668; Kyselina 2-acetoxybenzoova [Czech]; EINECS 200-064-1; NSC 27223; Aspirin [USP:BAN:JAN]; Bayer Enteric 325 mg Regular Strength; BRN 0779271; vetality; Bay E4465; UNII-R16CO5Y76E; Bayer Enteric 81 mg Adult Low Strength; Cardioaspirina; Acetyonyl; Angettes; Asacard; Ascolong; Aspirina; AspirinChewable; Bayer Enteric 500 mg Arthritis Strength; Cardiprin; Claragine; Colsprin; Encaprin; Fasprin; Medpurine; Miniasal; Salospir; Acesan; careone aspirin; Toldex; Aramark Aspirin; Aspirin Powder; Aspirin Regimen; AspirinEC; Canine Aspirin; Coated Aspirin; Enteric Aspirin; Equate Aspirin; Leader Aspirin; Rapidol Aspirin; Rexall Aspirin; Sunmark Aspirin; Topcare Aspirin; AI3-02956; Aspirin Bolus; Aspirin Nsaid; Bayer Aspirin; Rugby Aspirin; Aspi-cor; Buffered Aspirin; Chewable Aspirin; Equaline Aspirin; Geritrex Aspirin; McKesson Aspirin; AspirinNSAID; Azetylsalizylsaure; Aspirin EC; aspirinpain relief; Childrens Aspirin; Unishield Aspirin; ASA Empirin; 1oxr; 2-Acetoxybenzoate; Aspirin 5 Grain; Care One Aspirin; Bufferin Arthritis; ULINE Aspirin; CAREALL Aspirin; MooreBrand Aspirin; Aspica (Aspirin); Aspirin 81mg; Dg Health Aspirin; Medi-first Aspirin; Basic Care Aspirin; caring mill aspirin; Dr Pausins Aspirin; Good Sense Aspirin; rugby adult aspirin; Aspirin 325mg; Aspirin 81; Aspirin 81 mg; Aspirin,(S); Up and Up Aspirin; Aspalon (JAN); Durlaza (TN); Easprin (TN); Health Mart Aspirin; MBR Aspirin Powder; Pain Relief Aspirin; Solves-aspirinCherry; Aspirin 325 mg; Aspirin Pain reliver; MFCD00002430; Tri-buffered Aspirin; acetyl-salicylic acid; Aspirin 325; Aspirin 50 CT; AspirinEnteric Coated; ASPRISOL; Crane Safety Aspirin; equate aspirinchewable; Health Sense Ecpirin; Henry Schein Aspirin; sunmark adult aspirin; Travel Savvy Aspirin; VAZALORE; ASPIRINLow Strength; acetyl salicyclic acid; Adult Aspirin Regimen; Aspirin Bolus-240; AspirinDelayed Release; Bayer Aspirin Regimen; Bayer Genuine Aspirin; Direct Safety Aspirin; Moore Medical Aspirin; o-(Acetyloxy)benzoate; Rapid Comfort Aspirin; Safety Coated Aspirin; signature care aspirin; Aspirinregular strength; ASSURED ASPIRIN; Percodan (Salt/Mix); Adult Chewable Aspirin; Biovanta Double Action; Enteric Coated Aspirin; Extra Strength Aspirin; ADVANCED ASPIRIN; Ascriptin (Salt/Mix); Micrainin (Salt/Mix); VALUMEDS ASPIRIN; 2-acetoxy benzoic acid; Aspirin tablet 325mg; Chewable Aspirin 81mg; Dye-Free Aspirin 81; Family Wellness Aspirin; Physicians Care Aspirin; RHODINE NC RP; Signature Care Aspririn; Spectrum_001245; 2-Acetylsalicyclic acid; First Aid Only Aspirin; Acide acetyl salicylique; ASPIRIN [VANDF]; Medique at Home Aspirin; ASPIRIN [HSDB]; Aspirin Regular Strength; Ecotrin Regular Strength; Medi-First Plus Aspirin; Medique Products Aspirin; Regular Strength Aspirin; Salicylic acid, acetyl-; ASPIRIN [JAN]; Bayer PlusExtra Strength; Circle K Aspirin 325; Pharbest Aspirin 325mg; ASPIRIN [MI]; CHEMBL25; health mart adult aspirin; Spectrum2_001899; Spectrum3_001295; Spectrum4_000099; Spectrum5_000740; Aspirin (JP17/USP); Lopac-A-5376; Salycylacetylsalicylic acid; ASPIRIN480; BAYER 500 mg; Chronic Pain/Fever Relief; CARDIASPIRIN PROTECT; NobleAid PAIN RELIEVER; Berkley and Jensen Aspirin; Epitope ID:114151; Percodan Demi (Salt/Mix); Soma Compound (Salt/Mix); EC 200-064-1; Acetylsalicylic acid, 99%; ASPIRINEXTRA STRENGTH; cid_2244; Pravigard PAC (Salt/Mix); SCHEMBL1353; Up and Up Chewable Aspirin; ASPIRIN BOLUS-480; AspirinEnteric Safety Coated; AspirinEnteric Safety-Coated; Regular Strength Aspirin EC; 2-(Acetyloxy)-benzoic acid; Bay-e-4465; Plus PharmaNSAID 325 mg; 365 Everyday Value Aspirin; Alka-Seltzer Original Flavor; Aspirin 81mg Enteric coated; AspirinLow Strength, Enteric; Critical Care Aspirin To Go; Lopac0_000038; ASPIRIN 325 MG EC; KBioGR_000398; KBioGR_002271; KBioSS_001725; KBioSS_002272; 4-10-00-00138 (Beilstein Handbook Reference); MLS001055329; MLS001066332; MLS001336045; MLS001336046; ASPIRIN [ORANGE BOOK]; BAYER Aspirin Extra Strength; BIDD:GT0118; DivK1c_000555; Lil Drug Store Aspirin 325; SPECTRUM1500130; Aspirin 81 mg Enteric Coated; Bayer Aspirin Regimen Chewable; Bayer Chewable-Aspirin Regimen; Good Neighbor Pharmacy Aspirin; Rapidol Aspirin Display 2x25; SPBio_001838; Acetylsalicylic acid, >=99%; Buffered AspirinFor Small Dogs; GTPL4139; O-Acetylsalicylic acid; Aspirin; MBR Aspirin Bolus 240 Grains; BDBM22360; HMS501L17; KBio1_000555; KBio2_001725; KBio2_002271; KBio2_004293; KBio2_004839; KBio2_006861; KBio2_007407; KBio3_002149; KBio3_002751; Empirin with Codeine (Salt/Mix); Pharbest Regular Strength Aspirin; Value PharmaAspirin Pain Reliever; Acetylsalicylic acid, >=99.0%; cMAP_000006; component of Zactirin (Salt/Mix); First Aid Direct Chewable Aspirin; NINDS_000555; ASPIRIN Analgesic and Antipyretic; HMS1920E13; HMS2090G03; HMS2091K13; HMS2233L18; HMS3260G17; HMS3372N15; HMS3656N14; HMS3715P19; HMS3866L03; HMS3885G03; Pharmakon1600-01500130; ACETYLSALICYLIC ACID [INCI]; Bayer Aspirin Regimenenteric coated; BCP21790; STR01551; ACETYLSALICYLIC ACID; ASPIRIN; BAYER AspirinExtra Strength Caplets; Tox21_110076; Tox21_202117; Tox21_300146; Tox21_500038; Buffered aspirin, effervescent tablet; CCG-39490; HY-14654R; NSC755899; s3017; ACETYLSALICYLIC ACID [WHO-DD]; Bufferin Regular Strength Pain Relief; enteric coated aspirinRegular Strength; AKOS000118884; Aspirin Enteric Coated Tablets 81 mg; component of Ascodeen-30 (Salt/Mix); Tox21_110076_1; ACETYLSALICYLIC ACID [EMA EPAR]; ACETYLSALICYLICUM ACIDUM [HPUS]; Aspirin 81 mg Delayed Release Tablets; CS-2001; DB00945; LP00038; NSC-755899; PL-2200; SDCCGSBI-0050027.P005; Value PharmaPain RelieverExtra Strength; AspirinEnteric Coated, Regular Strength; BAY-1019036; IDI1_000555; Regular Strength Enteric Coated Aspirin; ACETYLSALICYLIC ACID [GREEN BOOK]; Acetylsalicylic acid, analytical standard; Aspirin Delayed Release Tablets, 81 mg; Buffered AspirinFor Medium to Large Dogs; Coraspirin 81 mg Enteric Coasted Tablet; NCGC00015067-01; NCGC00015067-02; NCGC00015067-03; NCGC00015067-05; NCGC00015067-06; NCGC00015067-07; NCGC00015067-08; NCGC00015067-09; NCGC00015067-10; NCGC00015067-11; NCGC00015067-12; NCGC00015067-13; NCGC00015067-14; NCGC00015067-24; NCGC00015067-26; NCGC00090977-01; NCGC00090977-02; NCGC00090977-03; NCGC00090977-04; NCGC00090977-05; NCGC00090977-06; NCGC00090977-07; NCGC00254034-01; NCGC00259666-01; NCGC00260723-01; Aspirin, meets USP testing specifications; HY-14654; NCI60_002222; ACETYLSALICYLIC ACID [EP MONOGRAPH]; Aspirin 81mg Enteric coatedDelayed Release; Cardioaspirin 81 mg Enteric Coated Tablet; SBI-0050027.P004; UNM-0000306102; component of Darvon with A.S.A (Salt/Mix); CS-0694916; EU-0100038; FT-0655181; FT-0661360; SW199665-2; CARISOPRODOL COMPOUND COMPONENT ASPIRIN; EN300-19606; A 5376; Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile; C01405; D00109; E80792; Q18216; Safety Coated Aspirin 325 mg Regular Strength; AB00051918-08; AB00051918_09; AB00051918_10; ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND; Arthritis Pain Formula Maximum Strength (Salt/Mix); Health Mart Regular Strength Enteric Coated Aspirin; Natural Aspirin plus Tart Cherry Dietary Supplement; SR-01000075668-1; SR-01000075668-4; SR-01000075668-6; Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%; Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen; Aspirin, British Pharmacopoeia (BP) Reference Standard; CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN; F2191-0068; Natural Aspirin plus Immune Supporting Dietary Supplement; Natural Aspirin plus Lemon and Honey Dietary Supplement; Z104474430; ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID; Aspirin, United States Pharmacopeia (USP) Reference Standard; D41527A7-A9EB-472D-A7FC-312821130549; Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard; Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%; Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard; InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12; 11126-35-5; Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 78647
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-709616-2023-11-21-19:37:1 (download)
homo-restricted.cube-709616-2023-11-21-19:37:1 (download)
cosmo.xyz-709616-2023-11-21-19:37:1 (download)
image_resset: api/image_reset/78647
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 66752.600000 seconds (0 days 18 hours 32 minutes 32 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78647
iupac = 2-acetyloxybenzoic acid anion
mformula = C9H7O4
inchi = InChI=1S/C9H7O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
inchikey = XZSTVWKWQAULJQ-UHFFFAOYSA-N
esmiles = CC(=O)Oc1ccccc1C(=O)[O] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -648.120754 Hartrees
enthalpy correct.= 0.158214 Hartrees
entropy = 103.124 cal/mol-K
solvation energy = -68.489 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.611 kcal/mol
Honig cavity dispersion = 8.754 kcal/mol
ASA solvent accesible surface area = 350.150 Angstrom2
ASA solvent accesible volume = 328.700 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.49772
2 Stretch C1 H14 1.08613
3 Stretch C1 H15 1.08977
4 Stretch C1 H16 1.08920
5 Stretch C2 O3 1.19625
6 Stretch C2 O4 1.36045
7 Stretch O4 C5 1.38929
8 Stretch C5 C6 1.38689
9 Stretch C5 C10 1.39297
10 Stretch C6 C7 1.38664
11 Stretch C6 H17 1.08192
12 Stretch C7 C8 1.38978
13 Stretch C7 H18 1.08268
14 Stretch C8 C9 1.38783
15 Stretch C8 H19 1.08301
16 Stretch C9 C10 1.39323
17 Stretch C9 H20 1.08167
18 Stretch C10 C11 1.55512
19 Stretch C11 O12 1.24076
20 Stretch C11 O13 1.24738
21 Bend C2 C1 H14 109.66193
22 Bend C2 C1 H15 105.71694
23 Bend C2 C1 H16 110.48624
24 Bend H14 C1 H15 110.79405
25 Bend H14 C1 H16 111.02225
26 Bend H15 C1 H16 109.02964
27 Bend C1 C2 O3 125.97854
28 Bend C1 C2 O4 110.48732
29 Bend O3 C2 O4 123.44145
30 Bend C2 O4 C5 116.59526
31 Bend O4 C5 C6 116.88367
32 Bend O4 C5 C10 120.81797
33 Bend C6 C5 C10 122.18099
34 Bend C5 C6 C7 119.86218
35 Bend C5 C6 H17 118.54168
36 Bend C7 C6 H17 121.59601
37 Bend C6 C7 C8 119.35560
38 Bend C6 C7 H18 119.98124
39 Bend C8 C7 H18 120.66316
40 Bend C7 C8 C9 119.74740
41 Bend C7 C8 H19 120.10895
42 Bend C9 C8 H19 120.14270
43 Bend C8 C9 C10 122.16649
44 Bend C8 C9 H20 121.70586
45 Bend C10 C9 H20 116.12370
46 Bend C5 C10 C9 116.68265
47 Bend C5 C10 C11 124.79520
48 Bend C9 C10 C11 118.51872
49 Bend C10 C11 O12 114.49269
50 Bend C10 C11 O13 116.10118
51 Bend O12 C11 O13 129.40394
52 Dihedral C1 C2 O4 C5 -157.85356
53 Dihedral C2 O4 C5 C6 -108.15706
54 Dihedral C2 O4 C5 C10 75.69749
55 Dihedral O3 C2 C1 H14 12.16303
56 Dihedral O3 C2 C1 H15 -107.32096
57 Dihedral O3 C2 C1 H16 134.85704
58 Dihedral O3 C2 O4 C5 25.46180
59 Dihedral O4 C2 C1 H14 -164.41820
60 Dihedral O4 C2 C1 H15 76.09781
61 Dihedral O4 C2 C1 H16 -41.72419
62 Dihedral O4 C5 C6 C7 -176.45591
63 Dihedral O4 C5 C6 H17 3.66782
64 Dihedral O4 C5 C10 C9 175.82209
65 Dihedral O4 C5 C10 C11 -3.49173
66 Dihedral C5 C6 C7 C8 0.30060
67 Dihedral C5 C6 C7 H18 -179.68643
68 Dihedral C5 C10 C9 C8 0.67828
69 Dihedral C5 C10 C9 H20 -178.60939
70 Dihedral C5 C10 C11 O12 164.81400
71 Dihedral C5 C10 C11 O13 -15.67324
72 Dihedral C6 C5 C10 C9 -0.11555
73 Dihedral C6 C5 C10 C11 -179.42937
74 Dihedral C6 C7 C8 C9 0.24269
75 Dihedral C6 C7 C8 H19 179.88982
76 Dihedral C7 C6 C5 C10 -0.36715
77 Dihedral C7 C8 C9 C10 -0.75404
78 Dihedral C7 C8 C9 H20 178.49420
79 Dihedral C8 C7 C6 H17 -179.82700
80 Dihedral C8 C9 C10 C11 -179.96302
81 Dihedral C9 C8 C7 H18 -179.77037
82 Dihedral C9 C10 C11 O12 -14.48823
83 Dihedral C9 C10 C11 O13 165.02453
84 Dihedral C10 C5 C6 H17 179.75658
85 Dihedral C10 C9 C8 H19 179.59894
86 Dihedral C11 C10 C9 H20 0.74931
87 Dihedral H17 C6 C7 H18 0.18596
88 Dihedral H18 C7 C8 H19 -0.12323
89 Dihedral H19 C8 C9 H20 -1.15282
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78647
iupac = 2-acetyloxybenzoic acid anion
mformula = C9H7O4
InChI = InChI=1S/C9H7O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
smiles = CC(=O)Oc1ccccc1C(=O)[O]
esmiles = CC(=O)Oc1ccccc1C(=O)[O] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.16 eV
----------
---- ----
----------
---- ----
-- -- -- -
--- -- ---
----------
--- -- ---
-- -- -- -
-- -- -- -
6 - - - -
6 - - - -
8 - - - -
8 - - - -
9 - - - -
8 - - - -
9 - - - -
8 - - - -
7 - - - -
-- -- -- -
7 - - - -
6 - - - -
11 - - - -
11 - - - -
8 - - - -
8 - - - -
9 - - - -
12 - - - -
11 - - - -
14 - - - -
15 - - - -
13 - - - -
---------- LUMO= -0.16 eV
HOMO= -8.44 eV 6 + + + +
++ ++ ++ +
7 + + + +
+ + + + ++
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++ ++++
-34.20 eV ++++++++++
spin eig occ ---------------------------- restricted -34.20 2.00 restricted -32.00 2.00 restricted -31.83 2.00 restricted -29.47 2.00 restricted -26.50 2.00 restricted -23.94 2.00 restricted -23.42 2.00 restricted -22.66 2.00 restricted -20.01 2.00 restricted -19.36 2.00 restricted -18.18 2.00 restricted -16.97 2.00 restricted -16.43 2.00 restricted -15.96 2.00 restricted -15.69 2.00 restricted -15.18 2.00 restricted -14.82 2.00 restricted -14.31 2.00 restricted -13.99 2.00 restricted -13.73 2.00 restricted -13.47 2.00 restricted -13.34 2.00 restricted -12.91 2.00 restricted -12.51 2.00 restricted -12.03 2.00 restricted -11.99 2.00 restricted -11.51 2.00 restricted -10.88 2.00 restricted -10.27 2.00 restricted -9.37 2.00 restricted -9.28 2.00 restricted -8.98 2.00 restricted -8.62 2.00 restricted -8.44 2.00 restricted -0.16 0.00 restricted -0.01 0.00 restricted 0.25 0.00 restricted 0.31 0.00 restricted 0.43 0.00 restricted 0.76 0.00 restricted 0.80 0.00 restricted 0.89 0.00 restricted 1.15 0.00 restricted 1.32 0.00 restricted 1.43 0.00 restricted 1.57 0.00 restricted 1.75 0.00 restricted 1.76 0.00 restricted 2.27 0.00 restricted 2.37 0.00 restricted 2.61 0.00 restricted 2.64 0.00 restricted 2.84 0.00 restricted 2.93 0.00 restricted 2.98 0.00 restricted 3.27 0.00 restricted 3.48 0.00 restricted 3.52 0.00 restricted 3.67 0.00 restricted 3.73 0.00 restricted 3.85 0.00 restricted 3.92 0.00 restricted 4.00 0.00 restricted 4.11 0.00 restricted 4.31 0.00 restricted 4.47 0.00 restricted 4.57 0.00 restricted 4.76 0.00 restricted 4.89 0.00 restricted 5.10 0.00 restricted 5.20 0.00 restricted 5.30 0.00 restricted 5.36 0.00 restricted 5.57 0.00 restricted 5.71 0.00 restricted 5.82 0.00 restricted 6.02 0.00 restricted 6.22 0.00 restricted 6.48 0.00 restricted 6.69 0.00 restricted 6.99 0.00 restricted 7.26 0.00 restricted 7.43 0.00 restricted 7.47 0.00 restricted 7.53 0.00 restricted 8.00 0.00 restricted 8.07 0.00 restricted 8.11 0.00 restricted 8.31 0.00 restricted 8.42 0.00 restricted 8.69 0.00 restricted 8.78 0.00 restricted 8.87 0.00 restricted 9.07 0.00 restricted 9.20 0.00 restricted 9.25 0.00 restricted 9.57 0.00 restricted 9.77 0.00 restricted 9.94 0.00 restricted 10.09 0.00 restricted 10.31 0.00 restricted 10.45 0.00 restricted 10.73 0.00 restricted 10.78 0.00 restricted 11.19 0.00 restricted 11.31 0.00 restricted 11.46 0.00 restricted 11.56 0.00 restricted 11.87 0.00 restricted 12.43 0.00 restricted 12.87 0.00 restricted 12.95 0.00 restricted 13.10 0.00 restricted 13.73 0.00 restricted 14.03 0.00 restricted 14.19 0.00 restricted 14.26 0.00 restricted 14.47 0.00 restricted 14.98 0.00 restricted 15.07 0.00 restricted 15.42 0.00 restricted 15.57 0.00 restricted 15.90 0.00 restricted 16.03 0.00 restricted 16.33 0.00 restricted 16.51 0.00 restricted 16.75 0.00 restricted 16.89 0.00 restricted 17.05 0.00 restricted 17.18 0.00 restricted 17.36 0.00 restricted 17.83 0.00 restricted 17.85 0.00 restricted 18.08 0.00 restricted 18.38 0.00 restricted 18.52 0.00 restricted 18.66 0.00 restricted 18.83 0.00 restricted 19.00 0.00 restricted 19.13 0.00 restricted 19.30 0.00 restricted 19.49 0.00 restricted 19.72 0.00 restricted 19.92 0.00 restricted 20.17 0.00 restricted 20.26 0.00 restricted 20.56 0.00 restricted 20.88 0.00 restricted 21.05 0.00 restricted 21.42 0.00 restricted 21.56 0.00 restricted 21.86 0.00 restricted 22.40 0.00 restricted 22.80 0.00 restricted 22.85 0.00 restricted 23.11 0.00 restricted 23.42 0.00 restricted 23.90 0.00 restricted 24.37 0.00 restricted 24.58 0.00 restricted 24.97 0.00 restricted 25.72 0.00 restricted 26.08 0.00 restricted 26.17 0.00 restricted 26.94 0.00 restricted 27.16 0.00 restricted 27.32 0.00 restricted 27.79 0.00 restricted 28.04 0.00 restricted 28.61 0.00 restricted 28.86 0.00 restricted 29.13 0.00 restricted 29.34 0.00 restricted 29.36 0.00 restricted 29.71 0.00 restricted 30.06 0.00 restricted 30.14 0.00 restricted 30.50 0.00 restricted 30.90 0.00 restricted 31.00 0.00 restricted 31.24 0.00 restricted 31.50 0.00 restricted 31.70 0.00 restricted 31.95 0.00 restricted 32.20 0.00 restricted 32.26 0.00 restricted 32.71 0.00 restricted 32.81 0.00 restricted 33.08 0.00 restricted 33.19 0.00 restricted 33.53 0.00 restricted 33.72 0.00 restricted 33.84 0.00 restricted 34.25 0.00 restricted 34.55 0.00 restricted 35.00 0.00 restricted 35.17 0.00 restricted 35.34 0.00 restricted 35.71 0.00 restricted 36.04 0.00 restricted 36.11 0.00 restricted 36.56 0.00 restricted 36.62 0.00 restricted 37.00 0.00 restricted 37.08 0.00 restricted 37.65 0.00 restricted 37.83 0.00 restricted 37.94 0.00 restricted 38.08 0.00 restricted 38.44 0.00 restricted 38.73 0.00 restricted 38.80 0.00 restricted 38.93 0.00 restricted 39.28 0.00 restricted 39.57 0.00 restricted 39.92 0.00 restricted 40.21 0.00 restricted 40.31 0.00 restricted 40.69 0.00 restricted 40.99 0.00 restricted 41.18 0.00 restricted 41.82 0.00 restricted 42.27 0.00 restricted 42.54 0.00 restricted 42.74 0.00 restricted 42.86 0.00 restricted 43.16 0.00 restricted 43.60 0.00 restricted 43.70 0.00 restricted 44.18 0.00 restricted 44.34 0.00 restricted 44.89 0.00 restricted 45.09 0.00 restricted 46.06 0.00 restricted 46.60 0.00 restricted 46.98 0.00 restricted 47.20 0.00 restricted 47.80 0.00 restricted 47.92 0.00 restricted 48.88 0.00 restricted 49.43 0.00 restricted 50.60 0.00 restricted 51.10 0.00 restricted 51.28 0.00 restricted 53.44 0.00 restricted 54.84 0.00 restricted 55.38 0.00 restricted 55.60 0.00 restricted 56.37 0.00 restricted 56.65 0.00 restricted 57.07 0.00 restricted 57.22 0.00 restricted 58.91 0.00 restricted 59.07 0.00 restricted 61.29 0.00 restricted 62.24 0.00 restricted 62.93 0.00 restricted 64.07 0.00 restricted 66.68 0.00 restricted 67.16 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 12 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 54.02 12.01 54.00 50.00 53.89 11.89 54.00 100.00 53.27 11.27 54.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 91.814 kcal/mol ( 0.146314) vibrational contribution to enthalpy correction = 96.912 kcal/mol ( 0.154439) vibrational contribution to Entropy = 30.802 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.154442 kcal/mol ( 96.914 kcal/mol)
- model vibrational DOS enthalpy correction = 0.154421 kcal/mol ( 96.901 kcal/mol)
- vibrational DOS Entropy = 0.000049 ( 30.863 cal/mol-k)
- model vibrational DOS Entropy = 0.000049 ( 30.820 cal/mol-k)
- original gas Energy = -648.120754 (-406701.910 kcal/mol)
- original gas Enthalpy = -647.962540 (-406602.629 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -647.962537 (-406602.627 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -647.962558 (-406602.640 kcal/mol, delta= -0.011)
- original gas Entropy = 0.000164 ( 103.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000164 ( 103.185 cal/mol-k,delta= 0.061)
- model DOS gas Entropy = 0.000164 ( 103.143 cal/mol-k,delta= 0.019)
- original gas Free Energy = -648.011537 (-406633.376 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -648.011563 (-406633.392 kcal/mol, delta= -0.016)
- model DOS gas Free Energy = -648.011564 (-406633.392 kcal/mol, delta= -0.017)
- original sol Free Energy = -648.120682 (-406701.865 kcal/mol)
- unadjusted DOS sol Free Energy = -648.120708 (-406701.881 kcal/mol)
- model DOS sol Free Energy = -648.120709 (-406701.882 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.154424 kcal/mol ( 96.903 kcal/mol)
- model vibrational DOS enthalpy correction = 0.154547 kcal/mol ( 96.980 kcal/mol)
- vibrational DOS Entropy = 0.000051 ( 32.233 cal/mol-k)
- model vibrational DOS Entropy = 0.000052 ( 32.496 cal/mol-k)
- original gas Energy = -648.120754 (-406701.910 kcal/mol)
- original gas Enthalpy = -647.962540 (-406602.629 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -647.962554 (-406602.638 kcal/mol, delta= -0.009)
- model DOS gas Enthalpy = -647.962432 (-406602.562 kcal/mol, delta= 0.068)
- original gas Entropy = 0.000164 ( 103.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.556 cal/mol-k,delta= 1.432)
- model DOS gas Entropy = 0.000167 ( 104.818 cal/mol-k,delta= 1.694)
- original gas Free Energy = -648.011537 (-406633.376 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -648.012232 (-406633.812 kcal/mol, delta= -0.436)
- model DOS gas Free Energy = -648.012235 (-406633.813 kcal/mol, delta= -0.438)
- original sol Free Energy = -648.120682 (-406701.865 kcal/mol)
- unadjusted DOS sol Free Energy = -648.121377 (-406702.301 kcal/mol)
- model DOS sol Free Energy = -648.121379 (-406702.302 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.154087 kcal/mol ( 96.691 kcal/mol)
- model vibrational DOS enthalpy correction = 0.154886 kcal/mol ( 97.192 kcal/mol)
- vibrational DOS Entropy = 0.000050 ( 31.438 cal/mol-k)
- model vibrational DOS Entropy = 0.000053 ( 33.139 cal/mol-k)
- original gas Energy = -648.120754 (-406701.910 kcal/mol)
- original gas Enthalpy = -647.962540 (-406602.629 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -647.962891 (-406602.850 kcal/mol, delta= -0.221)
- model DOS gas Enthalpy = -647.962093 (-406602.349 kcal/mol, delta= 0.280)
- original gas Entropy = 0.000164 ( 103.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.760 cal/mol-k,delta= 0.636)
- model DOS gas Entropy = 0.000168 ( 105.462 cal/mol-k,delta= 2.338)
- original gas Free Energy = -648.011537 (-406633.376 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -648.012191 (-406633.786 kcal/mol, delta= -0.410)
- model DOS gas Free Energy = -648.012201 (-406633.792 kcal/mol, delta= -0.417)
- original sol Free Energy = -648.120682 (-406701.865 kcal/mol)
- unadjusted DOS sol Free Energy = -648.121336 (-406702.275 kcal/mol)
- model DOS sol Free Energy = -648.121346 (-406702.282 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.269
2 -0.000 1.000
3 -0.000 1.476
4 0.000 2.349
5 0.000 0.130
6 0.000 0.185
7 76.540 0.753
8 94.740 1.747
9 104.050 0.288
10 149.770 0.893
11 153.180 1.200
12 171.710 0.217
13 245.750 0.590
14 278.880 0.143
15 301.700 0.494
16 372.930 0.516
17 405.070 0.650
18 473.690 0.113
19 544.370 2.444
20 552.980 2.103
21 564.310 0.915
22 606.490 4.399
23 671.120 0.996
24 693.410 2.943
25 733.610 7.724
26 787.280 8.304
27 832.670 13.293
28 846.900 0.533
29 862.940 5.676
30 906.450 1.463
31 956.290 4.805
32 983.180 1.024
33 1021.210 0.809
34 1035.560 7.612
35 1073.780 5.866
36 1077.990 1.001
37 1119.630 5.344
38 1160.290 0.346
39 1175.050 0.209
40 1245.200 63.528
41 1269.970 37.774
42 1288.710 0.365
43 1371.910 0.050
44 1385.360 80.339
45 1396.300 70.321
46 1474.000 0.623
47 1489.370 1.872
48 1504.990 4.021
49 1534.340 15.676
50 1648.200 0.261
51 1673.670 2.230
52 1756.130 158.736
53 1873.860 54.905
54 3087.670 5.432
55 3159.200 2.657
56 3177.960 1.837
57 3193.030 0.603
58 3211.290 2.683
59 3225.250 4.112
60 3255.320 1.156
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XZSTVWKWQAULJQ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
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printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
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printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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