3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = [O]Nc1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 47624
Use id=% instead of esmiles to print other entries.
mformula = C6H6N1O1
iupac = N-phenylhydroxylamine doublet radical
PubChem = 7518
PubChem LCSS = 7518
cas = 100-65-2
kegg = C02720
synonyms = N-PHENYLHYDROXYLAMINE; 100-65-2; Phenylhydroxylamine; N-Hydroxyaniline; Benzenamine, N-hydroxy-; N-Hydroxybenzenamine; Phenylhydroxyamine; Hydroxylaminobenzene; Hydroxylamine, N-phenyl-; Aniline, N-hydroxy-; N-Phenyl-hydroxylamine; N-hydroxylaniline; Benzene, hydroxylamino-; HYDROXYAMINOBENZENE; NCI-C60093; NSC 223099; UNII-282MU82Z9A; (Hydroxyamino)benzene; CCRIS 5062; HSDB 2884; beta-Phenylhydroxylamine; EINECS 202-875-6; .beta.-Phenylhydroxylamine; BRN 0507174; CHEMBL320474; CHEBI:28902; CKRZKMFTZCFYGB-UHFFFAOYSA-N; 282MU82Z9A; NSC223099; phenylhydroxylamin; phenyl hydroxyamine; N-hydroxybenzeneamine; N-phenyl-hydroxyamine; beta-henylhydroxylamine; N-phenyl hydroxylamine; AC1L1OXY; AC1Q7DJM; WLN: QMR; DSSTox_CID_5889; ACMC-1C7E0; DSSTox_RID_77961; DSSTox_GSID_25889; SCHEMBL98310; 4-15-00-00004 (Beilstein Handbook Reference); N-hydroxy-benzenamine, 95+%; DTXSID3025889; CKRZKMFTZCFYGB-UHFFFAOYSA-; CTK0H6469; MolPort-001-779-780; ZINC901466; Tox21_202727; BDBM50082143; FCH925980; LS-310; AKOS006239323; CS-W007515; MCULE-7135499568; NSC-223099; VZ33407; KS-000018O3; N-Phenylhydroxylamine, >=97.0% (GC); NCGC00260275-01; AJ-24361; AK139965; CAS-100-65-2; DA-19654; SC-53826; ZB015281; AX8167732; TC-165639; FT-0656437; ST24048678; C02720; 100P652; A800252; J-000193; S01-0238; InChI=1/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
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 = 47624
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-alpha.cube-112024-2018-7-31-22:37:54 (download)
lumo-beta.cube-112024-2018-7-31-22:37:54 (download)
homo-beta.cube-112024-2018-7-31-22:37:54 (download)
homo-alpha.cube-112024-2018-7-31-22:37:54 (download)
cosmo.xyz-112024-2018-7-31-22:37:54 (download)
mo_orbital_nwchemarrows-we24365.out-955404-2019-8-30-22:37:2 (download)
image_resset: api/image_reset/47624
Calculation performed by Eric Bylaska - we24365
Numbers of cpus used for calculation = 4
Calculation walltime = 35575.300000 seconds (0 days 9 hours 52 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 47624
iupac = N-phenylhydroxylamine doublet radical
mformula = C6H6N1O1
inchi = InChI=1S/C6H6NO/c8-7-6-4-2-1-3-5-6/h1-5,7H
inchikey = XHHUTJLBSUFJML-UHFFFAOYSA-N
esmiles = [O]Nc1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -362.273789 Hartrees
enthalpy correct.= 0.116361 Hartrees
entropy = 79.436 cal/mol-K
solvation energy = -8.202 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.228 kcal/mol
Honig cavity dispersion = 6.839 kcal/mol
ASA solvent accesible surface area = 273.546 Angstrom2
ASA solvent accesible volume = 255.452 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 C1 N2 1.39441
2 Stretch C1 C4 1.39992
3 Stretch C1 C8 1.39841
4 Stretch N2 O3 1.27348
5 Stretch N2 H9 1.01818
6 Stretch C4 C5 1.38591
7 Stretch C4 H10 1.08291
8 Stretch C5 C6 1.39344
9 Stretch C5 H11 1.08114
10 Stretch C6 C7 1.39408
11 Stretch C6 H12 1.08076
12 Stretch C7 C8 1.38620
13 Stretch C7 H13 1.08136
14 Stretch C8 H14 1.07902
15 Bend N2 C1 C4 118.95557
16 Bend N2 C1 C8 120.53967
17 Bend C4 C1 C8 120.50476
18 Bend C1 N2 O3 124.54239
19 Bend C1 N2 H9 117.88091
20 Bend O3 N2 H9 117.57671
21 Bend C1 C4 C5 119.59926
22 Bend C1 C4 H10 119.95074
23 Bend C5 C4 H10 120.44999
24 Bend C4 C5 C6 120.30399
25 Bend C4 C5 H11 119.56996
26 Bend C6 C5 H11 120.12604
27 Bend C5 C6 C7 119.67835
28 Bend C5 C6 H12 120.12447
29 Bend C7 C6 H12 120.19719
30 Bend C6 C7 C8 120.82064
31 Bend C6 C7 H13 119.85476
32 Bend C8 C7 H13 119.32460
33 Bend C1 C8 C7 119.09300
34 Bend C1 C8 H14 118.97995
35 Bend C7 C8 H14 121.92705
36 Dihedral C1 C4 C5 C6 -0.00342
37 Dihedral C1 C4 C5 H11 -179.98391
38 Dihedral C1 C8 C7 C6 0.00417
39 Dihedral C1 C8 C7 H13 -179.99085
40 Dihedral N2 C1 C4 C5 -179.98166
41 Dihedral N2 C1 C4 H10 0.04056
42 Dihedral N2 C1 C8 C7 179.98101
43 Dihedral N2 C1 C8 H14 -0.02664
44 Dihedral O3 N2 C1 C4 -179.99447
45 Dihedral O3 N2 C1 C8 0.02346
46 Dihedral C4 C1 N2 H9 0.00258
47 Dihedral C4 C1 C8 C7 -0.00077
48 Dihedral C4 C1 C8 H14 179.99157
49 Dihedral C4 C5 C6 C7 0.00677
50 Dihedral C4 C5 C6 H12 -179.99992
51 Dihedral C5 C4 C1 C8 0.00041
52 Dihedral C5 C6 C7 C8 -0.00718
53 Dihedral C5 C6 C7 H13 179.98782
54 Dihedral C6 C5 C4 H10 179.97424
55 Dihedral C6 C7 C8 H14 -179.98793
56 Dihedral C7 C6 C5 H11 179.98715
57 Dihedral C8 C1 N2 H9 -179.97948
58 Dihedral C8 C1 C4 H10 -179.97737
59 Dihedral C8 C7 C6 H12 179.99952
60 Dihedral H10 C4 C5 H11 -0.00624
61 Dihedral H11 C5 C6 H12 -0.01955
62 Dihedral H12 C6 C7 H13 -0.00548
63 Dihedral H13 C7 C8 H14 0.01704
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 47624
iupac = N-phenylhydroxylamine doublet radical
mformula = C6H6N1O1
InChI = InChI=1S/C6H6NO/c8-7-6-4-2-1-3-5-6/h1-5,7H
smiles = [O]Nc1ccccc1
esmiles = [O]Nc1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 65.73 eV ---- ---- 65.93 eV
----------
--- -- --- --- -- ---
---------- ---- ----
---- ---- ----------
--- -- --- --- -- ---
---- ---- ---- ----
---------- ----------
--- -- --- --- -- ---
---------- ----------
---- ---- ---- ----
--- -- --- --- -- ---
--- -- --- --- -- ---
7 - - - - 7 - - - -
6 - - - - 6 - - - -
-- -- -- - -- -- -- -
6 - - - - 6 - - - -
-- -- -- - - - - - --
7 - - - - 6 - - - -
-- -- -- - -- -- -- -
---- ---- ---- ----
- - - - -- - - - - --
--- -- --- --- -- ---
10 - - - - 10 - - - -
7 - - - - 7 - - - -
7 - - - - 7 - - - -
6 - - - - 6 - - - -
--- -- --- --- -- ---
7 - - - - 7 - - - -
8 - - - - 9 - - - -
11 - - - - 11 - - - -
13 - - - - 12 - - - -
7 - - - - 8 - - - -
---- ----LUMO= -0.84 eV ----------
----------LUMO= -3.00 eV
HOMO= -5.90 eV++++++++++
++++++++++ HOMO= -7.38 eV+++ ++ +++
+++ ++ +++ ++++ ++++
+++ ++ +++ +++ ++ +++
++ ++ ++ + +++ ++ +++
++++ ++++ ++++ ++++
++++ ++++ ++++ ++++
++++++++++
++++ ++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-30.87 eV++++++++++ -30.28 eV++++++++++
spin eig occ ---------------------------- alpha -30.87 1.00 alpha -24.45 1.00 alpha -22.82 1.00 alpha -20.90 1.00 alpha -20.06 1.00 alpha -17.48 1.00 alpha -16.75 1.00 alpha -15.40 1.00 alpha -14.35 1.00 alpha -13.59 1.00 alpha -13.33 1.00 alpha -12.54 1.00 alpha -12.32 1.00 alpha -11.91 1.00 alpha -10.57 1.00 alpha -10.30 1.00 alpha -9.80 1.00 alpha -8.36 1.00 alpha -8.16 1.00 alpha -7.56 1.00 alpha -5.90 1.00 alpha -0.84 0.00 alpha -0.38 0.00 alpha -0.16 0.00 alpha 0.18 0.00 alpha 0.34 0.00 alpha 0.79 0.00 alpha 0.96 0.00 alpha 1.28 0.00 alpha 1.43 0.00 alpha 1.77 0.00 alpha 2.23 0.00 alpha 2.29 0.00 alpha 2.29 0.00 alpha 2.80 0.00 alpha 2.97 0.00 alpha 3.14 0.00 alpha 3.28 0.00 alpha 3.30 0.00 alpha 3.34 0.00 alpha 3.60 0.00 alpha 3.61 0.00 alpha 3.69 0.00 alpha 3.70 0.00 alpha 3.92 0.00 alpha 4.13 0.00 alpha 4.60 0.00 alpha 4.69 0.00 alpha 4.79 0.00 alpha 4.91 0.00 alpha 5.21 0.00 alpha 5.36 0.00 alpha 5.45 0.00 alpha 5.67 0.00 alpha 5.85 0.00 alpha 6.19 0.00 alpha 6.36 0.00 alpha 6.77 0.00 alpha 7.07 0.00 alpha 7.38 0.00 alpha 7.42 0.00 alpha 7.53 0.00 alpha 7.83 0.00 alpha 7.98 0.00 alpha 8.27 0.00 alpha 8.78 0.00 alpha 9.24 0.00 alpha 9.38 0.00 alpha 9.60 0.00 alpha 10.08 0.00 alpha 10.60 0.00 alpha 11.01 0.00 alpha 11.62 0.00 alpha 12.41 0.00 alpha 12.45 0.00 alpha 12.74 0.00 alpha 13.18 0.00 alpha 13.23 0.00 alpha 13.67 0.00 alpha 13.94 0.00 alpha 14.03 0.00 alpha 14.14 0.00 alpha 14.42 0.00 alpha 15.26 0.00 alpha 15.42 0.00 alpha 15.99 0.00 alpha 16.24 0.00 alpha 16.30 0.00 alpha 16.64 0.00 alpha 16.89 0.00 alpha 16.95 0.00 alpha 17.32 0.00 alpha 17.53 0.00 alpha 17.74 0.00 alpha 18.19 0.00 alpha 18.31 0.00 alpha 18.50 0.00 alpha 18.72 0.00 alpha 18.82 0.00 alpha 18.93 0.00 alpha 19.18 0.00 alpha 19.37 0.00 alpha 20.08 0.00 alpha 20.65 0.00 alpha 21.20 0.00 alpha 21.49 0.00 alpha 21.65 0.00 alpha 21.80 0.00 alpha 22.18 0.00 alpha 22.82 0.00 alpha 23.75 0.00 alpha 23.83 0.00 alpha 25.93 0.00 alpha 26.24 0.00 alpha 26.38 0.00 alpha 27.25 0.00 alpha 27.63 0.00 alpha 27.96 0.00 alpha 28.22 0.00 alpha 28.54 0.00 alpha 29.15 0.00 alpha 29.16 0.00 alpha 29.24 0.00 alpha 30.02 0.00 alpha 30.28 0.00 alpha 30.86 0.00 alpha 31.30 0.00 alpha 31.61 0.00 alpha 31.95 0.00 alpha 32.43 0.00 alpha 32.50 0.00 alpha 32.75 0.00 alpha 32.82 0.00 alpha 33.69 0.00 alpha 34.27 0.00 alpha 34.80 0.00 alpha 35.03 0.00 alpha 35.92 0.00 alpha 36.13 0.00 alpha 36.46 0.00 alpha 36.46 0.00 alpha 36.75 0.00 alpha 36.92 0.00 alpha 37.35 0.00 alpha 37.84 0.00 alpha 38.13 0.00 alpha 38.19 0.00 alpha 38.59 0.00 alpha 38.78 0.00 alpha 38.96 0.00 alpha 39.95 0.00 alpha 40.10 0.00 alpha 41.16 0.00 alpha 42.26 0.00 alpha 42.46 0.00 alpha 42.67 0.00 alpha 43.83 0.00 alpha 44.16 0.00 alpha 45.71 0.00 alpha 47.35 0.00 alpha 47.80 0.00 alpha 48.01 0.00 alpha 49.50 0.00 alpha 51.36 0.00 alpha 52.44 0.00 alpha 54.09 0.00 alpha 54.37 0.00 alpha 54.86 0.00 alpha 55.72 0.00 alpha 56.52 0.00 alpha 58.46 0.00 alpha 61.04 0.00 alpha 62.00 0.00 alpha 62.87 0.00 alpha 64.91 0.00 alpha 65.73 0.00 beta -30.28 1.00 beta -24.26 1.00 beta -22.50 1.00 beta -20.84 1.00 beta -19.78 1.00 beta -17.39 1.00 beta -16.65 1.00 beta -15.33 1.00 beta -14.11 1.00 beta -13.42 1.00 beta -12.47 1.00 beta -12.31 1.00 beta -12.00 1.00 beta -11.89 1.00 beta -10.26 1.00 beta -10.12 1.00 beta -9.79 1.00 beta -8.07 1.00 beta -7.45 1.00 beta -7.38 1.00 beta -3.00 0.00 beta -0.73 0.00 beta -0.15 0.00 beta 0.01 0.00 beta 0.20 0.00 beta 0.35 0.00 beta 0.81 0.00 beta 0.97 0.00 beta 1.28 0.00 beta 1.44 0.00 beta 1.77 0.00 beta 2.28 0.00 beta 2.32 0.00 beta 2.35 0.00 beta 2.82 0.00 beta 2.98 0.00 beta 3.16 0.00 beta 3.29 0.00 beta 3.31 0.00 beta 3.43 0.00 beta 3.61 0.00 beta 3.66 0.00 beta 3.73 0.00 beta 3.75 0.00 beta 3.93 0.00 beta 4.16 0.00 beta 4.62 0.00 beta 4.78 0.00 beta 4.81 0.00 beta 4.95 0.00 beta 5.27 0.00 beta 5.39 0.00 beta 5.45 0.00 beta 5.68 0.00 beta 5.94 0.00 beta 6.30 0.00 beta 6.62 0.00 beta 6.81 0.00 beta 7.08 0.00 beta 7.40 0.00 beta 7.45 0.00 beta 7.56 0.00 beta 7.86 0.00 beta 8.02 0.00 beta 8.30 0.00 beta 8.80 0.00 beta 9.27 0.00 beta 9.41 0.00 beta 9.61 0.00 beta 10.13 0.00 beta 10.65 0.00 beta 11.08 0.00 beta 11.66 0.00 beta 12.45 0.00 beta 12.50 0.00 beta 12.77 0.00 beta 13.23 0.00 beta 13.28 0.00 beta 13.69 0.00 beta 13.99 0.00 beta 14.06 0.00 beta 14.20 0.00 beta 14.52 0.00 beta 15.28 0.00 beta 15.46 0.00 beta 16.04 0.00 beta 16.28 0.00 beta 16.34 0.00 beta 16.70 0.00 beta 16.95 0.00 beta 16.96 0.00 beta 17.34 0.00 beta 17.59 0.00 beta 17.77 0.00 beta 18.23 0.00 beta 18.33 0.00 beta 18.52 0.00 beta 18.74 0.00 beta 18.95 0.00 beta 18.96 0.00 beta 19.39 0.00 beta 19.39 0.00 beta 20.16 0.00 beta 20.80 0.00 beta 21.23 0.00 beta 21.68 0.00 beta 21.78 0.00 beta 21.85 0.00 beta 22.21 0.00 beta 22.85 0.00 beta 23.80 0.00 beta 24.16 0.00 beta 25.95 0.00 beta 26.32 0.00 beta 26.42 0.00 beta 27.30 0.00 beta 27.68 0.00 beta 28.03 0.00 beta 28.27 0.00 beta 28.78 0.00 beta 29.21 0.00 beta 29.24 0.00 beta 29.78 0.00 beta 30.11 0.00 beta 30.37 0.00 beta 30.88 0.00 beta 31.32 0.00 beta 31.65 0.00 beta 32.00 0.00 beta 32.57 0.00 beta 32.66 0.00 beta 32.88 0.00 beta 32.95 0.00 beta 33.74 0.00 beta 34.28 0.00 beta 34.89 0.00 beta 35.11 0.00 beta 35.97 0.00 beta 36.16 0.00 beta 36.53 0.00 beta 36.61 0.00 beta 36.77 0.00 beta 36.96 0.00 beta 37.39 0.00 beta 37.96 0.00 beta 38.14 0.00 beta 38.21 0.00 beta 38.63 0.00 beta 38.82 0.00 beta 39.18 0.00 beta 39.98 0.00 beta 40.15 0.00 beta 41.21 0.00 beta 42.29 0.00 beta 42.68 0.00 beta 42.69 0.00 beta 44.16 0.00 beta 44.28 0.00 beta 45.77 0.00 beta 47.39 0.00 beta 47.88 0.00 beta 48.41 0.00 beta 49.62 0.00 beta 51.44 0.00 beta 52.74 0.00 beta 54.11 0.00 beta 54.42 0.00 beta 54.90 0.00 beta 55.77 0.00 beta 57.12 0.00 beta 58.54 0.00 beta 61.14 0.00 beta 62.07 0.00 beta 62.91 0.00 beta 64.98 0.00 beta 65.93 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 42 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 36.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 36.00 6.00 36.00 50.00 36.00 6.00 36.00 100.00 35.91 5.91 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 = 68.421 kcal/mol ( 0.109035) vibrational contribution to enthalpy correction = 70.649 kcal/mol ( 0.112586) vibrational contribution to Entropy = 11.648 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 = 0.112588 kcal/mol ( 70.650 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112585 kcal/mol ( 70.648 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 11.660 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 11.657 cal/mol-k)
- original gas Energy = -362.273789 (-227330.233 kcal/mol)
- original gas Enthalpy = -362.157428 (-227257.215 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -362.157426 (-227257.214 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -362.157429 (-227257.216 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000127 ( 79.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000127 ( 79.448 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000127 ( 79.445 cal/mol-k,delta= 0.009)
- original gas Free Energy = -362.195170 (-227280.899 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -362.195175 (-227280.902 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -362.195176 (-227280.902 kcal/mol, delta= -0.003)
- original sol Free Energy = -362.208241 (-227289.101 kcal/mol)
- unadjusted DOS sol Free Energy = -362.208246 (-227289.104 kcal/mol)
- model DOS sol Free Energy = -362.208247 (-227289.105 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.112623 kcal/mol ( 70.672 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112625 kcal/mol ( 70.673 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 11.996 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 11.998 cal/mol-k)
- original gas Energy = -362.273789 (-227330.233 kcal/mol)
- original gas Enthalpy = -362.157428 (-227257.215 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -362.157390 (-227257.192 kcal/mol, delta= 0.023)
- model DOS gas Enthalpy = -362.157388 (-227257.191 kcal/mol, delta= 0.025)
- original gas Entropy = 0.000127 ( 79.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000127 ( 79.784 cal/mol-k,delta= 0.348)
- model DOS gas Entropy = 0.000127 ( 79.787 cal/mol-k,delta= 0.351)
- original gas Free Energy = -362.195170 (-227280.899 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -362.195298 (-227280.979 kcal/mol, delta= -0.081)
- model DOS gas Free Energy = -362.195298 (-227280.979 kcal/mol, delta= -0.080)
- original sol Free Energy = -362.208241 (-227289.101 kcal/mol)
- unadjusted DOS sol Free Energy = -362.208370 (-227289.182 kcal/mol)
- model DOS sol Free Energy = -362.208369 (-227289.181 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.112666 kcal/mol ( 70.699 kcal/mol)
- model vibrational DOS enthalpy correction = 0.112767 kcal/mol ( 70.762 kcal/mol)
- vibrational DOS Entropy = 0.000020 ( 12.698 cal/mol-k)
- model vibrational DOS Entropy = 0.000020 ( 12.834 cal/mol-k)
- original gas Energy = -362.273789 (-227330.233 kcal/mol)
- original gas Enthalpy = -362.157428 (-227257.215 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -362.157348 (-227257.165 kcal/mol, delta= 0.050)
- model DOS gas Enthalpy = -362.157247 (-227257.102 kcal/mol, delta= 0.113)
- original gas Entropy = 0.000127 ( 79.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000128 ( 80.486 cal/mol-k,delta= 1.050)
- model DOS gas Entropy = 0.000128 ( 80.622 cal/mol-k,delta= 1.186)
- original gas Free Energy = -362.195170 (-227280.899 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -362.195590 (-227281.162 kcal/mol, delta= -0.263)
- model DOS gas Free Energy = -362.195553 (-227281.139 kcal/mol, delta= -0.240)
- original sol Free Energy = -362.208241 (-227289.101 kcal/mol)
- unadjusted DOS sol Free Energy = -362.208661 (-227289.364 kcal/mol)
- model DOS sol Free Energy = -362.208625 (-227289.342 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.004
2 -0.000 1.982
3 -0.000 1.571
4 -0.000 0.042
5 0.000 1.050
6 0.000 0.470
7 146.610 4.089
8 234.060 15.262
9 260.090 9.346
10 420.880 0.770
11 441.380 1.880
12 491.570 48.583
13 535.260 22.075
14 633.460 1.134
15 651.930 14.721
16 695.840 28.671
17 760.670 70.992
18 836.120 0.098
19 846.250 1.665
20 907.650 4.361
21 977.010 0.127
22 995.630 0.206
23 1012.130 0.796
24 1055.750 6.031
25 1114.560 0.343
26 1178.700 0.320
27 1183.210 1.215
28 1228.360 0.770
29 1336.450 1.146
30 1359.200 0.297
31 1387.910 85.066
32 1478.260 4.586
33 1523.960 44.983
34 1551.920 17.479
35 1624.700 1.286
36 1628.890 5.111
37 3158.920 1.900
38 3168.860 0.064
39 3190.550 1.228
40 3204.300 0.384
41 3223.270 8.211
42 3439.460 9.688
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XHHUTJLBSUFJML-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1021 -387.921 -381.335 -374.317 258.843 -16.875 A + B --> AB "N(c1ccccc1)[O] + SHE + [H+] --> N(c1ccccc1)O mult{2}"
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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
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.