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The id(s) for emsiles = CC(=O)Oc1ccccc1C(=O)[O] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} are: 48762
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; o-Acetoxybenzoic acid; Acylpyrin; Polopiryna; Easprin; Ecotrin; Acetylsalicylate; O-Acetylsalicylic acid; Acenterine; Acetophen; Acetosal; Colfarit; Salicylic acid acetate; o-Carboxyphenyl acetate; Enterosarein; Aceticyl; Acetonyl; Acetosalin; Acetylin; Aspergum; Aspirdrops; Benaspir; Micristin; Pharmacin; Premaspin; Salcetogen; Temperal; Ecolen; Empirin; Endydol; Rhodine; Saletin; Rheumintabletten; Solprin acid; Acidum acetylsalicylicum; Acetisal; Acetylsal; Aspirine; Bialpirina; Bialpirinia; Bufferin; Claradin; Clariprin; Entericin; Enterophen; Enterosarine; Globentyl; Measurin; Neuronika; Salacetin; Solpyron; Acesal; Acisal; Asagran; Asteric; Cemirit; Decaten; Duramax; Extren; Globoid; Helicon; Idragin; Levius; Pirseal; Rhonal; Solfrin; Adiro; Aspec; Aspro; Novid; Yasta; Acetosalic acid; Triple-sal; Spira-Dine; ZORprin; Bi-prin; Acido acetilsalicilico; Acide acetylsalicylique; Acetilum acidulatum; Acimetten; Delgesic; Entrophen; Persistin; 2-Carboxyphenyl acetate; Acetilsalicilico; Dolean pH 8; A.S.A. empirin; XAXA; Contrheuma retard; Acetylsalicylsaure; Benzoic acid, 2-(acetyloxy)-; 2-acetyloxybenzoic acid; Endosprin; Kapsazal; Solprin; Bayer; Supac; 8-hour Bayer; ASA; Triaminicin; Acetysal; Asatard; Istopirin; Magnecyl; Medisyl; Polopirin; Tasprin; Ronal; Bayer Buffered; Aspro Clear; Bayer Plus; Nu-seals aspirin; Rheumin tabletten; Salicylic acid, acetate; Acido O-acetil-benzoico; Kyselina acetylsalicylova; 2-Acetoxybenzenecarboxylic acid; St. Joseph Aspirin for Adults; A.S.A.; St. Joseph; Aspirina 03; Kyselina 2-acetoxybenzoova; Acetylsalycilic acid; acetyl salicylic acid; aspirin (acetylsalicylic acid); SP 189; Bayer Aspirin 8 Hour; Acetard; Aspalon; Asprin; AC 5230; Bayer Children's Aspirin; Nu-seals; Acetylsalicylsaeure; Acetylsalicylsaure [German]; Azetylsalizylsaeure; S-211; Acetoxybenzoic acid; Acetysalicylic acid; UNII-R16CO5Y76E; acide 2-(acetyloxy)benzoique; Ascoden-30; Benzoicacid, 2-(acetyloxy)-; Solupsan; Empirin with Codeine; CCRIS 3243; HSDB 652; ECM; Acide acetylsalicylique [French]; Acido acetilsalicilico [Italian]; CHEBI:15365; 2-(acetyloxy)benzoate; Kyselina acetylsalicylova [Czech]; Acido O-acetil-benzoico [Italian]; Kyselina 2-acetoxybenzoova [Czech]; Bayer Extra Strength Aspirin for Migraine Pain; EINECS 200-064-1; NSC 27223; o-(Acetyloxy)benzoic acid; Acetylsalicylic acid, 99%; Bayer Enteric 325 mg Regular Strength; BRN 0779271; Bayer Enteric 81 mg Adult Low Strength; Bayer Enteric 500 mg Arthritis Strength; AI3-02956; R16CO5Y76E; BSYNRYMUTXBXSQ-UHFFFAOYSA-N; component of Midol; NSC27223; component of Synirin; MFCD00002430; component of Zactirin; component of Coricidin; component of Persistin; component of Robaxisal; o-Acetoxybenzoate; NCGC00015067-04; DSSTox_CID_108; component of Ascodeen-30; WLN: QVR BOV1; DSSTox_RID_75372; Acetylsalicylsaure (GERMAN); DSSTox_GSID_20108; component of Darvon with A.S.A; Acide acetylsalicylique (FRENCH); Aloxiprimum; Asaphen; Durlaza; AspirinTest2; component of St. Joseph Cold Tablets; Aspir-Mox; Durlaza ER; AcetylsalicylicAcid; CAS-50-78-2; 11126-35-5; 98201-60-6; AIN; SMR000059138; Acetylsalicyclic acid; Aspirin [BAN:JAN]; SR-01000075668; Aspirin [USP:BAN:JAN]; Bay E4465; Aspropharm; Cardioaspirin; Cardioaspirina; Acetyonyl; Asacard; Ascolong; Colsprin; Miniasal; Pravigard; Salospir; Acesan; Toldex; Azetylsalizylsaure; 1oxr; 2-Acetoxybenzoate; Aspirin,(S); Aspalon (JAN); Easprin (TN); acetyl-salicylic acid; Aspirin USP-26; acetyl salicyclic acid; o-(Acetyloxy)benzoate; Percodan (Salt/Mix); Ascriptin (Salt/Mix); Micrainin (Salt/Mix); O-accetylsalicylic acid; 2-acetoxy benzoic acid; PubChem20190; Spectrum_001245; 2-Acetylsalicyclic acid; ACMC-209kpz; Salicylic acid, acetyl-; CHEMBL25; Spectrum2_001899; Spectrum3_001295; Spectrum4_000099; Spectrum5_000740; Aspirin (JP17/USP); Lopac-A-5376; Salycylacetylsalicylic acid; D0GY5Z; D0XB8R; Epitope ID:114151; Percodan Demi (Salt/Mix); Soma Compound (Salt/Mix); ZINC53; EC 200-064-1; AC1L1D8U; AC1Q1LA0; Aspirin USP (3080); cid_2244; Pravigard PAC (Salt/Mix); SCHEMBL1353; 2-(Acetyloxy)-benzoic acid; A.S.A; Aspirin USP (2080B); Bay-e-4465; Lopac0_000038; KBioGR_000398; KBioGR_002271; KBioSS_001725; KBioSS_002272; 2-(AcetYl-Oxy)Benzoic Acid; 4-10-00-00138 (Beilstein Handbook Reference); KSC269M6D; MLS001055329; MLS001066332; MLS001336045; MLS001336046; BIDD:GT0118; DivK1c_000555; SPECTRUM1500130; SPBio_001838; Acetylsalicylic acid, >=99%; GTPL4139; (non-d)Acetylsalicylic Acid-d3; O-Acetylsalicylic acid; Aspirin; DTXSID5020108; BDBM22360; CTK1G9661; HMS501L17; KBio1_000555; KBio2_001725; KBio2_002271; KBio2_004293; KBio2_004839; KBio2_006861; KBio2_007407; KBio3_002149; KBio3_002751; KS-00000ULP; Empirin with Codeine (Salt/Mix); Acetylsalicylic acid, >=99.0%; cMAP_000006; component of Zactirin (Salt/Mix); MolPort-000-871-622; NINDS_000555; HMS1920E13; HMS2090G03; HMS2091K13; HMS2233L18; HMS3260G17; HMS3372N15; HMS3656N14; HMS3715P19; Pharmakon1600-01500130; BCP21790; ACETYLSALICYLIC ACID, ASPIRIN; Tox21_110076; Tox21_202117; Tox21_300146; Tox21_500038; ANW-31125; BBL005469; CCG-39490; LS-143; NSC-27223; NSC406186; NSC755899; s3017; SBB015069; STL137674; AKOS000118884; component of Ascodeen-30 (Salt/Mix); Tox21_110076_1; CS-2001; DB00945; LP00038; MCULE-3199019536; NSC-406186; NSC-755899; PL-2200; RTX-012224; BAY-1019036; IDI1_000555; Acetylsalicylic acid, analytical standard; 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; NCGC00090977-01; NCGC00090977-02; NCGC00090977-03; NCGC00090977-04; NCGC00090977-05; NCGC00090977-06; NCGC00090977-07; NCGC00254034-01; NCGC00259666-01; NCGC00260723-01; AJ-07843; AN-24382; Aspirin, meets USP testing specifications; BC221833; H740; HY-14654; KB-47125; NCI60_002222; SC-18564; SC-61857; ST075414; SBI-0050027.P004; AB1003266; UNM-0000306102; component of Darvon with A.S.A (Salt/Mix); EU-0100038; FT-0655181; 1777-EP2269989A1; 1777-EP2269990A1; 1777-EP2272825A2; 1777-EP2275420A1; 1777-EP2277865A1; 1777-EP2280008A2; 1777-EP2281563A1; 1777-EP2281815A1; 1777-EP2281818A1; 1777-EP2292227A2; 1777-EP2295055A2; 1777-EP2298764A1; 1777-EP2298765A1; 1777-EP2298768A1; 1777-EP2298776A1; 1777-EP2305219A1; 1777-EP2305260A1; 1777-EP2305640A2; 1777-EP2305652A2; 1777-EP2308510A1; 1777-EP2311453A1; 1777-EP2314590A1; 1777-EP2314593A1; 1777-EP2316459A1; 1777-EP2371811A2; 6474-EP1441224A2; 6474-EP2272832A1; 6474-EP2275420A1; 6474-EP2277861A1; 6474-EP2277875A2; 6474-EP2298757A2; 6474-EP2298764A1; 6474-EP2298765A1; 6474-EP2314585A1; A 5376; Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile; C01405; D00109; 24189-EP2295409A1; 24189-EP2314590A1; AB00051918-08; AB00051918_09; AB00051918_10; 170197-EP2275413A1; 170197-EP2287156A1; 186947-EP2270113A1; 186947-EP2272935A1; Arthritis Pain Formula Maximum Strength (Salt/Mix); I14-7505; SR-01000075668-1; SR-01000075668-4; SR-01000075668-6; Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%; Aspirin, British Pharmacopoeia (BP) Reference Standard; F2191-0068; Z234893989; 2-Acetoxybenzoic acid; O-Acetylsalicylic acid; ASA; Aspirin; 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; 11126-37-7; 2349-94-2; 26914-13-6; 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 = 48762
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-444672-2018-11-15-1:38:59 (download)
homo-restricted.cube-444672-2018-11-15-1:38:59 (download)
density.cube-444672-2018-11-15-1:38:59 (download)
image_resset: api/image_reset/48762
Calculation performed by Eric Bylaska - arrow9.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 10752.800000 seconds (0 days 2 hours 59 minutes 12 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 48762
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{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 1
energy = -119.437183 Hartrees
enthalpy correct.= 0.154209 Hartrees
entropy = 97.534 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.608 kcal/mol
Honig cavity dispersion = 8.738 kcal/mol
ASA solvent accesible surface area = 349.518 Angstrom2
ASA solvent accesible volume = 327.378 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 1.49703
2 Stretch C1 H14 1.07788
3 Stretch C1 H15 1.07662
4 Stretch C1 H16 1.08603
5 Stretch C2 O3 1.20383
6 Stretch C2 O4 1.41387
7 Stretch O4 C5 1.37180
8 Stretch C5 C6 1.38798
9 Stretch C5 C10 1.39620
10 Stretch C6 C7 1.38145
11 Stretch C6 H17 1.07454
12 Stretch C7 C8 1.38632
13 Stretch C7 H18 1.07583
14 Stretch C8 C9 1.38282
15 Stretch C8 H19 1.07552
16 Stretch C9 C10 1.38911
17 Stretch C9 H20 1.07459
18 Stretch C10 C11 1.53148
19 Stretch C11 O12 1.24284
20 Stretch C11 O13 1.26803
21 Bend C2 C1 H14 108.22780
22 Bend C2 C1 H15 111.31501
23 Bend C2 C1 H16 108.83103
24 Bend H14 C1 H15 109.74660
25 Bend H14 C1 H16 108.94938
26 Bend H15 C1 H16 109.72253
27 Bend C1 C2 O3 125.25986
28 Bend C1 C2 O4 109.82524
29 Bend O3 C2 O4 121.39621
30 Bend C2 O4 C5 116.46613
31 Bend O4 C5 C6 116.80344
32 Bend O4 C5 C10 121.85695
33 Bend C6 C5 C10 121.21198
34 Bend C5 C6 C7 120.23106
35 Bend C5 C6 H17 118.39756
36 Bend C7 C6 H17 121.37005
37 Bend C6 C7 C8 119.61729
38 Bend C6 C7 H18 119.84162
39 Bend C8 C7 H18 120.53993
40 Bend C7 C8 C9 119.51667
41 Bend C7 C8 H19 120.27346
42 Bend C9 C8 H19 120.20844
43 Bend C8 C9 C10 122.24027
44 Bend C8 C9 H20 121.71649
45 Bend C10 C9 H20 116.03285
46 Bend C5 C10 C9 117.17505
47 Bend C5 C10 C11 124.16082
48 Bend C9 C10 C11 118.58213
49 Bend C10 C11 O12 116.50916
50 Bend C10 C11 O13 116.53329
51 Bend O12 C11 O13 126.94428
52 Dihedral C1 C2 O4 C5 -155.61478
53 Dihedral C2 O4 C5 C6 -131.89715
54 Dihedral C2 O4 C5 C10 52.16436
55 Dihedral O3 C2 C1 H14 -42.03945
56 Dihedral O3 C2 C1 H15 -162.72495
57 Dihedral O3 C2 C1 H16 76.22437
58 Dihedral O3 C2 O4 C5 44.50999
59 Dihedral O4 C2 C1 H14 159.04075
60 Dihedral O4 C2 C1 H15 38.35526
61 Dihedral O4 C2 C1 H16 -82.69542
62 Dihedral O4 C5 C6 C7 -176.62912
63 Dihedral O4 C5 C6 H17 3.78517
64 Dihedral O4 C5 C10 C9 176.57030
65 Dihedral O4 C5 C10 C11 -0.08186
66 Dihedral C5 C6 C7 C8 -0.13090
67 Dihedral C5 C6 C7 H18 -179.74132
68 Dihedral C5 C10 C9 C8 -0.18851
69 Dihedral C5 C10 C9 H20 -179.03376
70 Dihedral C5 C10 C11 O12 170.80844
71 Dihedral C5 C10 C11 O13 -7.95965
72 Dihedral C6 C5 C10 C9 0.80927
73 Dihedral C6 C5 C10 C11 -175.84288
74 Dihedral C6 C7 C8 C9 0.73813
75 Dihedral C6 C7 C8 H19 -179.69553
76 Dihedral C7 C6 C5 C10 -0.66263
77 Dihedral C7 C8 C9 C10 -0.58111
78 Dihedral C7 C8 C9 H20 178.19914
79 Dihedral C8 C7 C6 H17 179.44227
80 Dihedral C8 C9 C10 C11 176.65701
81 Dihedral C9 C8 C7 H18 -179.65422
82 Dihedral C9 C10 C11 O12 -5.79988
83 Dihedral C9 C10 C11 O13 175.43203
84 Dihedral C10 C5 C6 H17 179.75166
85 Dihedral C10 C9 C8 H19 179.85227
86 Dihedral C11 C10 C9 H20 -2.18824
87 Dihedral H17 C6 C7 H18 -0.16815
88 Dihedral H18 C7 C8 H19 -0.08788
89 Dihedral H19 C8 C9 H20 -1.36749
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 48762
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{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 2.81 eV
- - - - --
---- ---- LUMO= 1.59 eV
HOMO= -1.02 eV ++++++++++
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-23.62 eV ++++++++++
spin eig occ ---------------------------- restricted -1.02 2.00 restricted -1.40 2.00 restricted -1.65 2.00 restricted -2.21 2.00 restricted -2.57 2.00 restricted -2.84 2.00 restricted -3.80 2.00 restricted -4.77 2.00 restricted -4.92 2.00 restricted -5.34 2.00 restricted -5.43 2.00 restricted -5.51 2.00 restricted -5.78 2.00 restricted -6.22 2.00 restricted -6.32 2.00 restricted -6.38 2.00 restricted -7.02 2.00 restricted -7.59 2.00 restricted -7.61 2.00 restricted -7.93 2.00 restricted -8.25 2.00 restricted -8.61 2.00 restricted -9.29 2.00 restricted -10.57 2.00 restricted -11.62 2.00 restricted -12.18 2.00 restricted -14.47 2.00 restricted -15.09 2.00 restricted -15.40 2.00 restricted -17.78 2.00 restricted -19.09 2.00 restricted -21.33 2.00 restricted -21.58 2.00 restricted -23.62 2.00 restricted 2.81 0.00 restricted 2.53 0.00 restricted 2.48 0.00 restricted 2.36 0.00 restricted 2.27 0.00 restricted 2.22 0.00 restricted 1.94 0.00 restricted 1.59 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 10 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 54.00 10.00 54.00 50.00 53.97 9.97 54.00 100.00 53.65 9.65 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 = 89.858 kcal/mol ( 0.143198) vibrational contribution to enthalpy correction = 94.399 kcal/mol ( 0.150434) vibrational contribution to Entropy = 25.285 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 = 0.150437 kcal/mol ( 94.401 kcal/mol)
- model vibrational DOS enthalpy correction = 0.150434 kcal/mol ( 94.399 kcal/mol)
- vibrational DOS Entropy = 0.000040 ( 25.320 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 25.315 cal/mol-k)
- original gas Energy = -119.437183 (-74947.963 kcal/mol)
- original gas Enthalpy = -119.282974 (-74851.195 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -119.282971 (-74851.194 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -119.282974 (-74851.196 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000155 ( 97.534 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000155 ( 97.569 cal/mol-k,delta= 0.035)
- model DOS gas Entropy = 0.000155 ( 97.564 cal/mol-k,delta= 0.030)
- original gas Free Energy = -119.329315 (-74880.275 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -119.329329 (-74880.284 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -119.329329 (-74880.284 kcal/mol, delta= -0.009)
- original sol Free Energy = -119.329315 (-74880.275 kcal/mol)
- unadjusted DOS sol Free Energy = -119.329329 (-74880.284 kcal/mol)
- model DOS sol Free Energy = -119.329329 (-74880.284 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.150483 kcal/mol ( 94.429 kcal/mol)
- model vibrational DOS enthalpy correction = 0.150516 kcal/mol ( 94.450 kcal/mol)
- vibrational DOS Entropy = 0.000042 ( 26.255 cal/mol-k)
- model vibrational DOS Entropy = 0.000042 ( 26.317 cal/mol-k)
- original gas Energy = -119.437183 (-74947.963 kcal/mol)
- original gas Enthalpy = -119.282974 (-74851.195 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -119.282925 (-74851.165 kcal/mol, delta= 0.030)
- model DOS gas Enthalpy = -119.282892 (-74851.144 kcal/mol, delta= 0.051)
- original gas Entropy = 0.000155 ( 97.534 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000157 ( 98.505 cal/mol-k,delta= 0.971)
- model DOS gas Entropy = 0.000157 ( 98.566 cal/mol-k,delta= 1.032)
- original gas Free Energy = -119.329315 (-74880.275 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -119.329728 (-74880.534 kcal/mol, delta= -0.259)
- model DOS gas Free Energy = -119.329724 (-74880.532 kcal/mol, delta= -0.257)
- original sol Free Energy = -119.329315 (-74880.275 kcal/mol)
- unadjusted DOS sol Free Energy = -119.329728 (-74880.534 kcal/mol)
- model DOS sol Free Energy = -119.329724 (-74880.532 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.150414 kcal/mol ( 94.386 kcal/mol)
- model vibrational DOS enthalpy correction = 0.150797 kcal/mol ( 94.626 kcal/mol)
- vibrational DOS Entropy = 0.000043 ( 26.956 cal/mol-k)
- model vibrational DOS Entropy = 0.000044 ( 27.690 cal/mol-k)
- original gas Energy = -119.437183 (-74947.963 kcal/mol)
- original gas Enthalpy = -119.282974 (-74851.195 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -119.282994 (-74851.208 kcal/mol, delta= -0.013)
- model DOS gas Enthalpy = -119.282611 (-74850.968 kcal/mol, delta= 0.227)
- original gas Entropy = 0.000155 ( 97.534 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000158 ( 99.206 cal/mol-k,delta= 1.672)
- model DOS gas Entropy = 0.000159 ( 99.939 cal/mol-k,delta= 2.405)
- original gas Free Energy = -119.329315 (-74880.275 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -119.330130 (-74880.786 kcal/mol, delta= -0.511)
- model DOS gas Free Energy = -119.330095 (-74880.765 kcal/mol, delta= -0.490)
- original sol Free Energy = -119.329315 (-74880.275 kcal/mol)
- unadjusted DOS sol Free Energy = -119.330130 (-74880.786 kcal/mol)
- model DOS sol Free Energy = -119.330095 (-74880.765 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.356
2 0.000 0.455
3 0.000 0.038
4 0.000 0.610
5 0.000 0.209
6 0.000 0.035
7 99.240 1.067
8 124.160 0.948
9 169.590 2.826
10 213.630 0.879
11 221.210 2.306
12 267.070 1.480
13 302.020 2.161
14 330.680 0.230
15 373.900 1.838
16 429.000 1.399
17 506.380 1.175
18 526.300 1.844
19 548.800 2.792
20 568.660 0.812
21 575.510 6.167
22 597.360 12.418
23 643.790 1.105
24 670.690 8.451
25 729.660 7.209
26 778.760 12.092
27 787.760 4.171
28 828.470 3.354
29 862.710 14.471
30 906.630 8.842
31 916.000 2.458
32 974.290 1.527
33 1019.580 19.179
34 1026.610 2.235
35 1033.800 18.019
36 1058.660 1.987
37 1065.440 8.474
38 1124.090 2.318
39 1141.740 20.670
40 1146.640 49.407
41 1204.260 6.822
42 1214.530 1.040
43 1310.050 75.252
44 1325.020 27.519
45 1429.270 8.714
46 1434.530 1.971
47 1442.390 3.377
48 1454.160 0.258
49 1469.770 7.469
50 1570.200 11.904
51 1593.560 48.263
52 1616.500 105.003
53 1720.580 68.288
54 2943.500 0.972
55 3065.810 1.185
56 3078.700 0.904
57 3096.320 1.736
58 3106.930 0.105
59 3111.020 0.719
60 3130.940 0.487
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
All requests to Arrows were successful.
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
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.