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The id(s) for emsiles = Oc1ccc(cc1)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 36376
Use id=% instead of esmiles to print other entries.
mformula = C6H6O2
iupac = benzene-1,4-diol
PubChem = 785
PubChem LCSS = 785
cas = 123-31-9
kegg = C00530 D00073
synonyms = hydroquinone; 1,4-benzenediol; Benzene-1,4-diol; 1,4-Dihydroxybenzene; Quinol; 123-31-9; p-Benzenediol; p-Dihydroxybenzene; hydroquinol; Benzoquinol; p-Hydroxyphenol; 4-Hydroxyphenol; Eldoquin; Phiaquin; p-Dioxybenzene; p-Hydroquinone; Eldopaque; Hydroquinole; Idrochinone; Dihydroxybenzene; Benzohydroquinone; Dihydroquinone; Tecquinol; Arctuvin; Hidroquinone; Hydrochinon; Tequinol; Derma-Blanch; Tenox HQ; Hydrochinone; 1,4-Dihydroxy-benzol; 1,4-Diidrobenzene; p-Dioxobenzene; Diak 5; 1,4-Dihydroxybenzen; Benzene, p-dihydroxy-; Usaf ek-356; 1,4-Dihydroxy-benzeen; beta-quinol; para-Dioxybenzene; para-Hydroquinone; Pyrogentistic acid; HE 5; para-Dihydroxybenzene; Black and White Bleaching Cream; Idrochinone [Italian]; NCI-C55834; alpha-hydroquinone; Hydrochinon [Czech, Polish]; 1,4-Dihydroxybenzen [Czech]; 1,4-Diidrobenzene [Italian]; Eldopacque; Hydroquinoue; Epiquin; Sunvanish; hydroquinone gr; a-Hydroquinone; 1,4-Dihydroxy-benzeen [Dutch]; 1,4-Dihydroxy-benzol [German]; p Benzendiol; p-Dihydroquinone; p-Hydroxybenzene; b-Quinol; UNII-XV74C1N1AE; para-Hydroxyphenol; NSC 9247; UN2662; CCRIS 714; 1,4-Hydroxybenzene; Hydroquinone [USP]; HSDB 577; CHEBI:17594; AI3-00072; hydroquinone for synthesis; EINECS 204-617-8; CHEMBL537; Black & White Bleaching Cream; QIGBRXMKCJKVMJ-UHFFFAOYSA-N; Hydroquinone [UN2662] [Poison]; Hydroquinone (USP); MFCD00002339; NCGC00015523-02; DSSTox_CID_716; DSSTox_RID_75754; DSSTox_GSID_20716; Lustra; CAS-123-31-9; SMR000059154; hydrokinone; hydroquinon; quinnone; Hidroquinona; Hydrokinon; Accutin; Elopaque; Lightener; hydroq uinone; p-fenilenediol; p-hidroquinona; p-hidroxifenol; p-Phenylenediol; p-Dioxibenceno; Activator Light; Corrector Light; Medisilke Night; Topiclear Paris; 4-hidroxifenol; Clear Action; Enlighten Me; Exence White; Idole Carrot; Miracle Fade; Movate Carrot; Movate Lemon; p-Diphenol; Scarlight Md; Caro Light; Hot Movate; Hqra-otc; Idole Black; Melpaque Hp; p-Quinol; Solution Q; Topiclear Carrot; Dihydroxybenzen e; Hydroquinone 4%; Obagi Nu-derm; Ultra Glow Fade; 14-Benzoquinol; Lustra-AF; p-Dihidroxibenceno; Hydroquinone, HQ; Light The Way; .beta.-Quinol; Clarite 4; Glytone Clarifying; Melquin 3; Seequin 2; Seequin 4; 1,4-Bencenodiol; 1,4-Benzoquinol; Active 4; Aclaro Hydroquinone; Brighten Lightening; HQE; Hydroquinone polymer; Hydroquinone tablets; p -Dihydroxybenzene; PLQ; 1,4-Benzendil; Hydroquinone (HQ); I-max Lightening L; HYDROP; HYDROQUI; I-max Lightening 5; .alpha.-Hydroquinone; 1 4-p-Benzenediol; Hydroquinone (8CI); African Formula Black; Idole Skin Lightening; Obagi - C; phenol derivative, 4; PubChem9139; Skin Beautifying Milk; 1 4-Dihydroxybenzene; 1,4-Dihidroxibenceno; African Formula Carrot; Essential Fade Complex; Glotriple Action Serum; Neova Complex Hq Plus; Skin Lightening Complex; Spectrum_001757; 4e3h; Image Md Lightening Rx; ACMC-209aok; HDQ (CHRIS Code); SpecPlus_000769; 1,4-Dihydrobenzoquinone; Proactiv Skin Lightening; ELDOQUIN (TN); HYDROQUINONE BAKER; Hydroquinone Time Release; Rejuvaderm Medispa Fading; Spectrum2_001672; Spectrum3_000656; Spectrum4_000633; Spectrum5_001430; Topiclear Skin Lightening; 4-DIHYDROXYBENZENE; Lopac-H-9003; 1,2 BENZOLDIOL; Dermaclair Skin Lightening; WLN: QR DQ; bmse000293; Epitope ID:116206; Sh18; AC1L1A0Q; AC1Q78XD; Vividly Brilliant Perfecting; BQ(H); XV74C1N1AE; HT1014_SIGMA; Lopac0_000577; SCHEMBL15516; Skin Lightening Rodan Fields; BSPBio_002291; KBioGR_001246; KBioSS_002237; PHENOXY, 4-HYDROXY-; 1,4-Dihydroxybenzene, XIII; Glytone Skin Bleaching Fading; Hydroquinone-1,4-Benzenediol; KSC175A5P; MLS000069815; MLS001074911; BIDD:ER0340; DivK1c_006865; H9003_SIGMA; SPECTRUM1504237; Advanced Skin Lightening Serum; Hydrochinon(CZECH, POLISH); SPBio_001883; H3660_SIAL; H9003_SIAL; Porcelana Night Skin Lightening; Precious Beauty Skin Lightening; DTXSID7020716; BDBM26190; CTK0H5057; H17902_SIAL; HMDB02434; KBio1_001809; KBio2_002237; KBio2_004805; KBio2_007373; KBio3_001511; Body Fade Creme Maximum Strength; NSC9247; BB_NC-2226; BENZENE, 1,4-DIHYDROXY-; HMS1922H15; HMS2093E08; HMS3261D16; LABOTEST-BB LTBB001931; LS-23; Pharmakon1600-01504237; Ageless Total Skin Bleaching Serum; BB_NC-02226; HY-B0951; Hydroquinone [UN2662] [Poison]; Hydroquinone; 1,4-Dihydroxybenzene; Melamix Skin Lightener and Blending; NSC-9247; ZINC5133378; Exuviance Intense Lightening Complex; Tox21_110169; Tox21_202345; Tox21_300015; Tox21_500577; ANW-18114; BBL011606; CCG-39082; DNC000142; DNC000750; Esoterica Nighttime With Moisturizers; NA2662; NSC758707; SBB060421; STK397446; UN3435; ZINC05133378; Idole Natural Organic Skin Lightening; Melamin Skin Bleaching and Correcting; Proactiv Solution Dark Spot Corrector; AKOS000119003; Obagi C Rx System C Clarifying Serum; Tox21_110169_1; API0002950; AS00174; DB09526; FCH2250959; LP00577; MCULE-3953269041; Meditowel Illuminating Skin Brightening; NE10177; NSC-758707; RP18954; TRA0027681; UN 2662; TRA-0192683; 1,4-+/-(1/2) paragraph signthorn.O; NCGC00015523-01; NCGC00015523-03; NCGC00015523-04; NCGC00015523-05; NCGC00015523-06; NCGC00015523-07; NCGC00015523-08; NCGC00015523-09; NCGC00015523-10; NCGC00015523-11; NCGC00015523-12; NCGC00015523-13; NCGC00090880-01; NCGC00090880-02; NCGC00090880-03; NCGC00090880-04; NCGC00090880-05; NCGC00254037-01; NCGC00259894-01; NCGC00261262-01; AN-43474; BBV-60750596; BC207641; BP-21160; Dr. Throwers Skin Lightening Moisturizing; KB-52519; OR000327; OR192027; OR210005; OR210006; OR257718; Rodan and Fields Skin Lightening Treatment; 1,4- paragraph signthornoC>>u+/-(1/2); AB1002199; BB0294596; Nu-derm Blender Skin Lightener and Blending; Nu-derm Clear Skin Bleaching and Corrector; TR-035006; EU-0100577; FT-0606877; FT-0643608; Pa Plus Advanced Dark Spot Correcting Serum; ST50214344; EN300-18053; C00530; D00073; EC 204-617-8; H 9003; 19538-EP2272837A1; 19538-EP2284165A1; 19538-EP2302015A1; 19538-EP2305825A1; 19538-EP2309584A1; 19538-EP2311804A2; 19538-EP2314576A1; 19538-EP2314579A1; 19538-EP2314584A1; 19538-EP2315303A1; 19538-EP2371803A1; 19538-EP2377843A1; 97871-EP2305685A1; AB00053361_08; Advanced Dual Complex Fade Maximum Strength Plus; Meaningful Beauty Dark Spot Correcting Treatment; 122680-EP2295053A1; Melamin Skin Bleaching and Correcting Hydroquinone; Quinol/1-4 dihydroxy benzene/1-4 hydroxy benzene; I01-8167; 094CADDB-59BF-4EDF-B278-59791B203EA2; 3B1-007598; Celazome Fade Shades Lightening Cream W/ Glycolic Acid; Condition and Enhance Clear Skin Bleaching and Corrector; F1908-0167; Condition and Enhance Blender Skin Lightener and Blending; Elastiderm Decolletage Skin Lightening Complex Chest and Neck; InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8; Obagi-C Rx System C-therapy Skin Lightening With Vitamins C and E; 57534-13-1; 8027-02-9
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 = 36376
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-1-22:38:31 (download)
homo-restricted.cube-2016-12-1-22:38:31 (download)
mo_orbital_nwchemarrows.out-92578-2018-9-25-13:37:2 (download)
image_resset: api/image_reset/36376
Calculation performed by we19993
Numbers of cpus used for calculation = 1
Calculation walltime = 64738.900000 seconds (0 days 17 hours 58 minutes 58 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 36376
iupac = benzene-1,4-diol
mformula = C6H6O2
inchi = InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
inchikey = QIGBRXMKCJKVMJ-UHFFFAOYSA-N
esmiles = Oc1ccc(cc1)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -382.822299 Hartrees
enthalpy correct.= 0.116129 Hartrees
entropy = 80.887 cal/mol-K
solvation energy = -12.703 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.217 kcal/mol
Honig cavity dispersion = 6.786 kcal/mol
ASA solvent accesible surface area = 271.434 Angstrom2
ASA solvent accesible volume = 253.426 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 14
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.37444
2 Stretch O1 H9 0.96110
3 Stretch C2 C3 1.38937
4 Stretch C2 C7 1.39280
5 Stretch C3 C4 1.39322
6 Stretch C3 H10 1.08316
7 Stretch C4 C5 1.38937
8 Stretch C4 H11 1.08316
9 Stretch C5 C6 1.39280
10 Stretch C5 O8 1.37445
11 Stretch C6 C7 1.38605
12 Stretch C6 H12 1.08055
13 Stretch C7 H13 1.08054
14 Stretch O8 H14 0.96107
15 Bend C2 O1 H9 109.66753
16 Bend O1 C2 C3 122.94592
17 Bend O1 C2 C7 117.50013
18 Bend C3 C2 C7 119.55395
19 Bend C2 C3 C4 120.17887
20 Bend C2 C3 H10 120.22872
21 Bend C4 C3 H10 119.59241
22 Bend C3 C4 C5 120.17831
23 Bend C3 C4 H11 119.59284
24 Bend C5 C4 H11 120.22885
25 Bend C4 C5 C6 119.55437
26 Bend C4 C5 O8 122.94601
27 Bend C6 C5 O8 117.49961
28 Bend C5 C6 C7 120.26707
29 Bend C5 C6 H12 119.06069
30 Bend C7 C6 H12 120.67223
31 Bend C2 C7 C6 120.26743
32 Bend C2 C7 H13 119.06014
33 Bend C6 C7 H13 120.67244
34 Bend C5 O8 H14 109.66719
35 Dihedral O1 C2 C3 C4 -179.99500
36 Dihedral O1 C2 C3 H10 -0.01707
37 Dihedral O1 C2 C7 C6 179.99527
38 Dihedral O1 C2 C7 H13 0.00958
39 Dihedral C2 C3 C4 C5 0.00122
40 Dihedral C2 C3 C4 H11 179.97756
41 Dihedral C2 C7 C6 C5 -0.00109
42 Dihedral C2 C7 C6 H12 -179.98561
43 Dihedral C3 C2 O1 H9 -0.01594
44 Dihedral C3 C2 C7 C6 0.00099
45 Dihedral C3 C2 C7 H13 -179.98469
46 Dihedral C3 C4 C5 C6 -0.00130
47 Dihedral C3 C4 C5 O8 179.99168
48 Dihedral C4 C3 C2 C7 -0.00106
49 Dihedral C4 C5 C6 C7 0.00124
50 Dihedral C4 C5 C6 H12 179.98601
51 Dihedral C4 C5 O8 H14 -0.00440
52 Dihedral C5 C4 C3 H10 -179.97686
53 Dihedral C5 C6 C7 H13 179.98436
54 Dihedral C6 C5 C4 H11 -179.97749
55 Dihedral C6 C5 O8 H14 179.98871
56 Dihedral C7 C2 O1 H9 179.98999
57 Dihedral C7 C2 C3 H10 179.97688
58 Dihedral C7 C6 C5 O8 -179.99212
59 Dihedral O8 C5 C4 H11 0.01549
60 Dihedral O8 C5 C6 H12 -0.00735
61 Dihedral H10 C3 C4 H11 -0.00051
62 Dihedral H12 C6 C7 H13 -0.00016
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 36376
iupac = benzene-1,4-diol
mformula = C6H6O2
InChI = InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
smiles = Oc1ccc(cc1)O
esmiles = Oc1ccc(cc1)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 13.61 eV
---- ----
---- ----
----------
--- -- ---
-- -- -- -
--- -- ---
- - - - --
----------
-- -- -- -
- - - - --
6 - - - -
- - - - --
-- -- -- -
-- -- -- -
---- ----
-- -- -- - LUMO= -0.75 eV
HOMO= -6.03 eV ++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
++ ++ ++ +
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++ ++++
++++++++++
-29.07 eV ++++ ++++
spin eig occ ---------------------------- restricted -29.07 2.00 restricted -29.05 2.00 restricted -23.47 2.00 restricted -20.77 2.00 restricted -20.28 2.00 restricted -17.40 2.00 restricted -17.06 2.00 restricted -15.23 2.00 restricted -14.81 2.00 restricted -13.71 2.00 restricted -12.36 2.00 restricted -11.80 2.00 restricted -11.75 2.00 restricted -11.46 2.00 restricted -11.44 2.00 restricted -11.03 2.00 restricted -10.32 2.00 restricted -9.54 2.00 restricted -8.88 2.00 restricted -7.38 2.00 restricted -6.03 2.00 restricted -0.75 0.00 restricted -0.16 0.00 restricted 0.01 0.00 restricted 0.05 0.00 restricted 0.32 0.00 restricted 0.69 0.00 restricted 1.00 0.00 restricted 1.31 0.00 restricted 1.58 0.00 restricted 1.76 0.00 restricted 2.18 0.00 restricted 2.28 0.00 restricted 2.42 0.00 restricted 2.54 0.00 restricted 2.93 0.00 restricted 3.14 0.00 restricted 3.32 0.00 restricted 3.38 0.00 restricted 3.45 0.00 restricted 3.60 0.00 restricted 3.66 0.00 restricted 3.88 0.00 restricted 3.90 0.00 restricted 3.93 0.00 restricted 4.04 0.00 restricted 4.49 0.00 restricted 4.88 0.00 restricted 5.10 0.00 restricted 5.29 0.00 restricted 5.32 0.00 restricted 5.63 0.00 restricted 5.69 0.00 restricted 5.91 0.00 restricted 6.06 0.00 restricted 6.30 0.00 restricted 7.15 0.00 restricted 7.16 0.00 restricted 7.47 0.00 restricted 7.51 0.00 restricted 7.78 0.00 restricted 8.02 0.00 restricted 8.18 0.00 restricted 8.36 0.00 restricted 8.89 0.00 restricted 9.11 0.00 restricted 9.55 0.00 restricted 9.64 0.00 restricted 9.73 0.00 restricted 9.90 0.00 restricted 10.53 0.00 restricted 11.40 0.00 restricted 11.45 0.00 restricted 12.03 0.00 restricted 12.98 0.00 restricted 13.16 0.00 restricted 13.21 0.00 restricted 13.53 0.00 restricted 13.61 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 42 Total number of negative frequencies = 0 Number of lowest frequencies = 8 (frequency threshold = 500 ) Exact dos norm = 36.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 35.99 7.99 36.00 50.00 36.00 8.00 36.00 100.00 35.93 7.93 36.00 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 = 67.975 kcal/mol ( 0.108324) vibrational contribution to enthalpy correction = 70.503 kcal/mol ( 0.112354) vibrational contribution to Entropy = 13.034 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 = 0.112356 kcal/mol ( 70.504 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112365 kcal/mol ( 70.510 kcal/mol)
- vibrational DOS Entropy = 0.000021 ( 13.047 cal/mol-k)
- model vibrational DOS Entropy = 0.000021 ( 13.056 cal/mol-k)
- original gas Energy = -382.822299 (-240224.618 kcal/mol)
- original gas Enthalpy = -382.706170 (-240151.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -382.706168 (-240151.745 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -382.706160 (-240151.739 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000129 ( 80.887 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000129 ( 80.900 cal/mol-k,delta= 0.013)
- model DOS gas Entropy = 0.000129 ( 80.909 cal/mol-k,delta= 0.022)
- original gas Free Energy = -382.744602 (-240175.862 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -382.744607 (-240175.865 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -382.744602 (-240175.862 kcal/mol, delta= -0.000)
- original sol Free Energy = -382.764845 (-240188.565 kcal/mol)
- unadjusted DOS sol Free Energy = -382.764850 (-240188.568 kcal/mol)
- model DOS sol Free Energy = -382.764846 (-240188.565 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.112396 kcal/mol ( 70.530 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112398 kcal/mol ( 70.531 kcal/mol)
- vibrational DOS Entropy = 0.000021 ( 13.384 cal/mol-k)
- model vibrational DOS Entropy = 0.000021 ( 13.385 cal/mol-k)
- original gas Energy = -382.822299 (-240224.618 kcal/mol)
- original gas Enthalpy = -382.706170 (-240151.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -382.706128 (-240151.719 kcal/mol, delta= 0.027)
- model DOS gas Enthalpy = -382.706127 (-240151.718 kcal/mol, delta= 0.027)
- original gas Entropy = 0.000129 ( 80.887 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000129 ( 81.237 cal/mol-k,delta= 0.350)
- model DOS gas Entropy = 0.000129 ( 81.238 cal/mol-k,delta= 0.351)
- original gas Free Energy = -382.744602 (-240175.862 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -382.744726 (-240175.940 kcal/mol, delta= -0.078)
- model DOS gas Free Energy = -382.744726 (-240175.939 kcal/mol, delta= -0.077)
- original sol Free Energy = -382.764845 (-240188.565 kcal/mol)
- unadjusted DOS sol Free Energy = -382.764969 (-240188.643 kcal/mol)
- model DOS sol Free Energy = -382.764969 (-240188.642 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.112468 kcal/mol ( 70.575 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112548 kcal/mol ( 70.625 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.201 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.297 cal/mol-k)
- original gas Energy = -382.822299 (-240224.618 kcal/mol)
- original gas Enthalpy = -382.706170 (-240151.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -382.706056 (-240151.674 kcal/mol, delta= 0.072)
- model DOS gas Enthalpy = -382.705976 (-240151.624 kcal/mol, delta= 0.122)
- original gas Entropy = 0.000129 ( 80.887 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.054 cal/mol-k,delta= 1.167)
- model DOS gas Entropy = 0.000131 ( 82.150 cal/mol-k,delta= 1.263)
- original gas Free Energy = -382.744602 (-240175.862 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -382.745042 (-240176.138 kcal/mol, delta= -0.276)
- model DOS gas Free Energy = -382.745008 (-240176.117 kcal/mol, delta= -0.255)
- original sol Free Energy = -382.764845 (-240188.565 kcal/mol)
- unadjusted DOS sol Free Energy = -382.765286 (-240188.841 kcal/mol)
- model DOS sol Free Energy = -382.765252 (-240188.820 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.387
2 -0.000 0.627
3 0.000 0.469
4 0.000 0.006
5 0.000 0.340
6 0.000 0.468
7 153.730 0.099
8 281.000 2.669
9 288.100 57.398
10 342.740 0.423
11 363.180 0.004
12 430.350 0.139
13 448.900 3.883
14 466.940 0.035
15 520.060 7.352
16 665.380 1.144
17 712.050 0.007
18 766.950 13.617
19 790.160 6.128
20 841.830 14.524
21 862.030 0.428
22 899.540 0.071
23 958.180 0.129
24 1038.350 1.392
25 1129.000 0.461
26 1180.550 2.034
27 1186.650 0.358
28 1200.320 115.699
29 1273.190 34.613
30 1287.180 0.281
31 1363.530 1.199
32 1369.440 22.171
33 1510.050 1.045
34 1558.780 84.644
35 1647.380 0.941
36 1659.440 0.017
37 3149.300 2.216
38 3170.420 0.015
39 3188.100 0.065
40 3212.900 0.615
41 3825.250 6.078
42 3830.670 35.808
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17230 2.945 3.017 1.885 0.592 2.476 AB + CD --> AD + BC "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
17229 2.945 3.017 1.885 0.592 2.476 AB + CD --> AD + BC "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
17228 2.945 3.017 1.885 0.592 2.476 AB + CD --> AD + BC "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
17227 2.945 3.017 1.885 0.592 2.476 AB + CD --> AD + BC "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
7958 -62.680 -62.988 -62.182 -4.681 -66.862 AB + CD --> AD + BC "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
3179 164.087 162.619 161.374 -113.987 47.387 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
3178 164.087 162.619 161.374 -113.987 47.387 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
3177 164.087 162.619 161.374 -113.987 47.387 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
3042 400.035 393.512 386.272 -260.431 27.241 AB --> A + B "Oc1ccc(O)cc1 --> Oc1ccc([O])cc1 + [SHE] + [H+]"
2689 45.906 45.486 46.252 2.102 48.354 EA + BCD --> AB + CDE "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
2688 45.906 45.486 46.252 2.102 48.354 EA + BCD --> AB + CDE "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
2432 32.382 30.962 30.569 -3.539 27.030 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
2431 32.382 30.962 30.569 -3.539 27.030 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
2430 32.382 30.962 30.569 -3.539 27.030 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
1432 45.906 45.486 46.252 2.102 48.354 EA + BCD --> AB + CDE "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
1431 45.906 45.486 46.252 2.102 48.354 EA + BCD --> AB + CDE "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
1429 32.382 30.962 30.569 -3.539 27.030 AB + C --> AC + B "O=N(=O)c1ccccc1 + Oc1ccc(O)cc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
1427 164.087 162.619 161.374 -113.987 47.387 AB + C --> AC + B "O=N(=O)c1ccccc1 + Oc1ccc(O)cc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
1221 164.087 162.619 161.374 -113.987 47.387 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
1219 32.382 30.962 30.569 -3.539 27.030 AB + CD --> AD + BC "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
1217 400.035 393.512 386.272 -260.431 27.241 AB --> A + B "Oc1ccc(O)cc1 --> Oc1ccc([O])cc1 + [SHE] + [H+]"
276 -2.581 -2.694 -2.424 -2.556 -4.980 AB + CD --> AD + BC "Oc1ccc(O)cc1 + N + N --> Nc1ccc(O)cc1 + O + N"
239 -63.769 -63.392 -62.859 -4.841 -67.700 AB + CD --> AD + BC "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
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.