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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Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 63275
Use id=% instead of esmiles to print other entries.
mformula = C7H6N3O7
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C anion
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 = 63275
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-434540-2021-10-16-12:37:28 (download)
lumo-restricted.cube-434540-2021-10-16-12:37:28 (download)
cosmo.xyz-434540-2021-10-16-12:37:28 (download)
mo_orbital_tifany-152721.out00-842919-2022-3-31-9:56:32 (download)
image_resset: api/image_reset/63275
Calculation performed by Eric Bylaska - arrow4.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 107257.800000 seconds (1 days 5 hours 47 minutes 37 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63275
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C anion
mformula = C7H6N3O7
inchi = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2-3,11H,1H3/t3-/m0/s1
inchikey = JBPAENFRWQXIHN-VKHMYHEASA-N
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -961.313364 Hartrees
enthalpy correct.= 0.164737 Hartrees
entropy = 119.549 cal/mol-K
solvation energy = -51.457 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.783 kcal/mol
Honig cavity dispersion = 9.614 kcal/mol
ASA solvent accesible surface area = 384.544 Angstrom2
ASA solvent accesible volume = 368.429 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 23
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.24088
2 Stretch N2 O3 1.24366
3 Stretch N2 C4 1.42680
4 Stretch C4 C5 1.50365
5 Stretch C4 C11 1.35570
6 Stretch C5 H6 1.08842
7 Stretch C5 C7 1.54916
8 Stretch C5 C8 1.51282
9 Stretch C7 H19 1.08861
10 Stretch C7 H20 1.09075
11 Stretch C7 H21 1.08873
12 Stretch C8 C9 1.41566
13 Stretch C8 N16 1.37944
14 Stretch C9 C10 1.42629
15 Stretch C9 O15 1.31570
16 Stretch C10 C11 1.41158
17 Stretch C10 N12 1.42683
18 Stretch C11 H22 1.07711
19 Stretch N12 O13 1.23578
20 Stretch N12 O14 1.24581
21 Stretch O15 H23 1.01658
22 Stretch N16 O17 1.29012
23 Stretch N16 O18 1.24275
24 Bend O1 N2 O3 122.54825
25 Bend O1 N2 C4 120.03082
26 Bend O3 N2 C4 117.42085
27 Bend N2 C4 C5 118.15928
28 Bend N2 C4 C11 118.95494
29 Bend C5 C4 C11 122.82141
30 Bend C4 C5 H6 109.29154
31 Bend C4 C5 C7 111.50101
32 Bend C4 C5 C8 109.12154
33 Bend H6 C5 C7 107.30024
34 Bend H6 C5 C8 108.09461
35 Bend C7 C5 C8 111.44004
36 Bend C5 C7 H19 110.08134
37 Bend C5 C7 H20 110.33873
38 Bend C5 C7 H21 110.01199
39 Bend H19 C7 H20 108.87005
40 Bend H19 C7 H21 108.59575
41 Bend H20 C7 H21 108.90347
42 Bend C5 C8 C9 123.44346
43 Bend C5 C8 N16 116.41444
44 Bend C9 C8 N16 120.09278
45 Bend C8 C9 C10 117.91114
46 Bend C8 C9 O15 120.88580
47 Bend C10 C9 O15 121.10525
48 Bend C9 C10 C11 119.50006
49 Bend C9 C10 N12 122.74568
50 Bend C11 C10 N12 117.51199
51 Bend C4 C11 C10 122.02118
52 Bend C4 C11 H22 119.83179
53 Bend C10 C11 H22 118.14256
54 Bend C10 N12 O13 119.62219
55 Bend C10 N12 O14 117.94146
56 Bend O13 N12 O14 122.42126
57 Bend C9 O15 H23 104.12694
58 Bend C8 N16 O17 120.29593
59 Bend C8 N16 O18 120.23484
60 Bend O17 N16 O18 119.46848
61 Dihedral O1 N2 C4 C5 177.29290
62 Dihedral O1 N2 C4 C11 0.12727
63 Dihedral N2 C4 C5 H6 42.83776
64 Dihedral N2 C4 C5 C7 -75.62078
65 Dihedral N2 C4 C5 C8 160.84843
66 Dihedral N2 C4 C11 C10 -176.53372
67 Dihedral N2 C4 C11 H22 2.68268
68 Dihedral O3 N2 C4 C5 -2.80833
69 Dihedral O3 N2 C4 C11 -179.97396
70 Dihedral C4 C5 C7 H19 60.36333
71 Dihedral C4 C5 C7 H20 -59.81990
72 Dihedral C4 C5 C7 H21 179.99978
73 Dihedral C4 C5 C8 C9 23.24384
74 Dihedral C4 C5 C8 N16 -159.31390
75 Dihedral C4 C11 C10 C9 11.39182
76 Dihedral C4 C11 C10 N12 -174.10650
77 Dihedral C5 C4 C11 C10 6.43999
78 Dihedral C5 C4 C11 H22 -174.34362
79 Dihedral C5 C8 C9 C10 -8.61905
80 Dihedral C5 C8 C9 O15 174.93802
81 Dihedral C5 C8 N16 O17 -176.72851
82 Dihedral C5 C8 N16 O18 2.95362
83 Dihedral H6 C5 C4 C11 -140.11353
84 Dihedral H6 C5 C7 H19 -59.28057
85 Dihedral H6 C5 C7 H20 -179.46381
86 Dihedral H6 C5 C7 H21 60.35587
87 Dihedral H6 C5 C8 C9 142.00397
88 Dihedral H6 C5 C8 N16 -40.55376
89 Dihedral C7 C5 C4 C11 101.42792
90 Dihedral C7 C5 C8 C9 -100.32312
91 Dihedral C7 C5 C8 N16 77.11915
92 Dihedral C8 C5 C4 C11 -22.10287
93 Dihedral C8 C5 C7 H19 -177.43198
94 Dihedral C8 C5 C7 H20 62.38478
95 Dihedral C8 C5 C7 H21 -57.79554
96 Dihedral C8 C9 C10 C11 -10.02377
97 Dihedral C8 C9 C10 N12 175.77518
98 Dihedral C8 C9 O15 H23 1.30353
99 Dihedral C9 C8 N16 O17 0.80482
100 Dihedral C9 C8 N16 O18 -179.51305
101 Dihedral C9 C10 C11 H22 -167.83727
102 Dihedral C9 C10 N12 O13 -13.84748
103 Dihedral C9 C10 N12 O14 167.53073
104 Dihedral C10 C9 C8 N16 174.02857
105 Dihedral C10 C9 O15 H23 -175.02519
106 Dihedral C11 C10 C9 O15 166.41095
107 Dihedral C11 C10 N12 O13 171.84285
108 Dihedral C11 C10 N12 O14 -6.77895
109 Dihedral N12 C10 C9 O15 -7.79010
110 Dihedral N12 C10 C11 H22 6.66440
111 Dihedral O15 C9 C8 N16 -2.41435
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63275
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C anion
mformula = C7H6N3O7
InChI = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2-3,11H,1H3/t3-/m0/s1
smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1O)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.87 eV
---- ----
---- ----
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
6 - - - -
-- -- -- -
-- -- -- -
- - - - --
- - - - --
7 - - - -
10 - - - -
7 - - - -
10 - - - -
9 - - - -
12 - - - -
12 - - - -
10 - - - -
6 - - - -
8 - - - -
6 - - - -
9 - - - -
8 - - - -
11 - - - -
10 - - - -
8 - - - -
14 - - - -
18 - - - -
17 - - - -
17 - - - -
11 - - - -
6 - - - -
---- ---- LUMO= -3.10 eV
HOMO= -6.13 eV ++++ ++++
10 + + + +
++ ++ ++ +
++ ++ ++ +
10 + + + +
+++ ++ +++
++++++++++
++++ ++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-33.52 eV +++ ++ +++
spin eig occ ---------------------------- restricted -33.52 2.00 restricted -33.47 2.00 restricted -33.10 2.00 restricted -30.08 2.00 restricted -28.73 2.00 restricted -28.72 2.00 restricted -28.23 2.00 restricted -24.67 2.00 restricted -23.21 2.00 restricted -22.89 2.00 restricted -20.78 2.00 restricted -20.19 2.00 restricted -19.45 2.00 restricted -17.99 2.00 restricted -17.14 2.00 restricted -16.46 2.00 restricted -15.77 2.00 restricted -15.31 2.00 restricted -15.12 2.00 restricted -14.83 2.00 restricted -14.72 2.00 restricted -14.68 2.00 restricted -14.55 2.00 restricted -14.43 2.00 restricted -14.16 2.00 restricted -14.08 2.00 restricted -13.40 2.00 restricted -12.50 2.00 restricted -12.06 2.00 restricted -11.81 2.00 restricted -11.61 2.00 restricted -10.86 2.00 restricted -10.34 2.00 restricted -9.92 2.00 restricted -9.31 2.00 restricted -9.29 2.00 restricted -8.99 2.00 restricted -8.92 2.00 restricted -8.89 2.00 restricted -8.83 2.00 restricted -8.79 2.00 restricted -8.45 2.00 restricted -8.36 2.00 restricted -8.15 2.00 restricted -7.46 2.00 restricted -6.13 2.00 restricted -3.10 0.00 restricted -2.91 0.00 restricted -1.25 0.00 restricted -0.14 0.00 restricted 0.32 0.00 restricted 0.35 0.00 restricted 0.41 0.00 restricted 0.52 0.00 restricted 1.04 0.00 restricted 1.10 0.00 restricted 1.21 0.00 restricted 1.61 0.00 restricted 1.77 0.00 restricted 1.89 0.00 restricted 2.03 0.00 restricted 2.12 0.00 restricted 2.23 0.00 restricted 2.47 0.00 restricted 2.64 0.00 restricted 2.78 0.00 restricted 2.89 0.00 restricted 3.05 0.00 restricted 3.16 0.00 restricted 3.30 0.00 restricted 3.48 0.00 restricted 3.59 0.00 restricted 3.70 0.00 restricted 3.84 0.00 restricted 3.98 0.00 restricted 4.02 0.00 restricted 4.11 0.00 restricted 4.23 0.00 restricted 4.33 0.00 restricted 4.41 0.00 restricted 4.53 0.00 restricted 4.73 0.00 restricted 4.86 0.00 restricted 4.91 0.00 restricted 5.03 0.00 restricted 5.11 0.00 restricted 5.19 0.00 restricted 5.28 0.00 restricted 5.35 0.00 restricted 5.49 0.00 restricted 5.61 0.00 restricted 5.84 0.00 restricted 5.91 0.00 restricted 6.01 0.00 restricted 6.18 0.00 restricted 6.38 0.00 restricted 6.48 0.00 restricted 6.59 0.00 restricted 6.67 0.00 restricted 6.95 0.00 restricted 7.02 0.00 restricted 7.06 0.00 restricted 7.23 0.00 restricted 7.42 0.00 restricted 7.53 0.00 restricted 7.70 0.00 restricted 7.83 0.00 restricted 7.90 0.00 restricted 8.07 0.00 restricted 8.12 0.00 restricted 8.27 0.00 restricted 8.34 0.00 restricted 8.50 0.00 restricted 8.69 0.00 restricted 8.73 0.00 restricted 8.80 0.00 restricted 8.82 0.00 restricted 8.92 0.00 restricted 8.95 0.00 restricted 9.06 0.00 restricted 9.17 0.00 restricted 9.42 0.00 restricted 9.44 0.00 restricted 9.48 0.00 restricted 9.81 0.00 restricted 9.91 0.00 restricted 10.05 0.00 restricted 10.36 0.00 restricted 10.50 0.00 restricted 10.64 0.00 restricted 10.81 0.00 restricted 11.28 0.00 restricted 11.34 0.00 restricted 11.55 0.00 restricted 11.83 0.00 restricted 12.28 0.00 restricted 12.55 0.00 restricted 12.69 0.00 restricted 12.83 0.00 restricted 13.05 0.00 restricted 13.30 0.00 restricted 13.41 0.00 restricted 13.62 0.00 restricted 13.76 0.00 restricted 13.84 0.00 restricted 14.28 0.00 restricted 14.40 0.00 restricted 14.47 0.00 restricted 14.97 0.00 restricted 15.19 0.00 restricted 15.28 0.00 restricted 15.45 0.00 restricted 15.63 0.00 restricted 15.79 0.00 restricted 15.83 0.00 restricted 16.01 0.00 restricted 16.30 0.00 restricted 16.53 0.00 restricted 16.83 0.00 restricted 16.91 0.00 restricted 17.26 0.00 restricted 17.39 0.00 restricted 17.70 0.00 restricted 18.16 0.00 restricted 18.26 0.00 restricted 18.86 0.00 restricted 18.96 0.00 restricted 18.99 0.00 restricted 19.48 0.00 restricted 19.67 0.00 restricted 19.99 0.00 restricted 20.11 0.00 restricted 20.43 0.00 restricted 20.64 0.00 restricted 21.04 0.00 restricted 21.06 0.00 restricted 21.18 0.00 restricted 21.57 0.00 restricted 21.67 0.00 restricted 21.98 0.00 restricted 22.40 0.00 restricted 22.94 0.00 restricted 23.22 0.00 restricted 23.50 0.00 restricted 23.81 0.00 restricted 24.16 0.00 restricted 24.64 0.00 restricted 24.74 0.00 restricted 24.93 0.00 restricted 25.22 0.00 restricted 25.36 0.00 restricted 25.67 0.00 restricted 26.09 0.00 restricted 26.41 0.00 restricted 26.90 0.00 restricted 27.26 0.00 restricted 27.44 0.00 restricted 28.02 0.00 restricted 28.14 0.00 restricted 28.45 0.00 restricted 28.59 0.00 restricted 28.70 0.00 restricted 29.06 0.00 restricted 29.13 0.00 restricted 29.18 0.00 restricted 29.34 0.00 restricted 29.45 0.00 restricted 29.59 0.00 restricted 29.78 0.00 restricted 30.00 0.00 restricted 30.11 0.00 restricted 30.19 0.00 restricted 30.45 0.00 restricted 30.56 0.00 restricted 30.69 0.00 restricted 30.86 0.00 restricted 31.03 0.00 restricted 31.21 0.00 restricted 31.28 0.00 restricted 31.68 0.00 restricted 31.81 0.00 restricted 31.86 0.00 restricted 32.04 0.00 restricted 32.25 0.00 restricted 32.55 0.00 restricted 32.67 0.00 restricted 33.11 0.00 restricted 33.20 0.00 restricted 33.37 0.00 restricted 33.60 0.00 restricted 33.70 0.00 restricted 33.91 0.00 restricted 34.11 0.00 restricted 34.26 0.00 restricted 34.54 0.00 restricted 34.64 0.00 restricted 34.98 0.00 restricted 35.22 0.00 restricted 35.56 0.00 restricted 35.65 0.00 restricted 35.84 0.00 restricted 35.97 0.00 restricted 36.09 0.00 restricted 36.18 0.00 restricted 36.37 0.00 restricted 36.84 0.00 restricted 36.95 0.00 restricted 37.32 0.00 restricted 37.41 0.00 restricted 37.67 0.00 restricted 37.87 0.00 restricted 37.96 0.00 restricted 38.07 0.00 restricted 38.54 0.00 restricted 38.67 0.00 restricted 38.97 0.00 restricted 39.03 0.00 restricted 40.03 0.00 restricted 40.21 0.00 restricted 40.25 0.00 restricted 40.58 0.00 restricted 40.68 0.00 restricted 41.04 0.00 restricted 41.10 0.00 restricted 41.31 0.00 restricted 41.46 0.00 restricted 41.79 0.00 restricted 42.11 0.00 restricted 42.59 0.00 restricted 42.73 0.00 restricted 42.99 0.00 restricted 43.58 0.00 restricted 43.82 0.00 restricted 43.84 0.00 restricted 44.36 0.00 restricted 44.93 0.00 restricted 45.29 0.00 restricted 45.56 0.00 restricted 45.97 0.00 restricted 46.29 0.00 restricted 46.46 0.00 restricted 47.05 0.00 restricted 47.54 0.00 restricted 47.61 0.00 restricted 48.24 0.00 restricted 49.09 0.00 restricted 49.75 0.00 restricted 50.28 0.00 restricted 50.62 0.00 restricted 50.92 0.00 restricted 51.74 0.00 restricted 51.88 0.00 restricted 52.46 0.00 restricted 52.69 0.00 restricted 52.86 0.00 restricted 53.42 0.00 restricted 53.68 0.00 restricted 54.15 0.00 restricted 54.42 0.00 restricted 55.03 0.00 restricted 55.30 0.00 restricted 56.07 0.00 restricted 56.83 0.00 restricted 57.00 0.00 restricted 58.53 0.00 restricted 59.74 0.00 restricted 60.14 0.00 restricted 60.58 0.00 restricted 60.87 0.00 restricted 61.32 0.00 restricted 62.51 0.00 restricted 62.94 0.00 restricted 64.10 0.00 restricted 65.05 0.00 restricted 66.50 0.00 restricted 67.33 0.00 restricted 67.87 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 18 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 62.99 18.00 63.00 50.00 62.69 17.69 63.00 100.00 61.85 16.85 63.00 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 = 93.877 kcal/mol ( 0.149602) vibrational contribution to enthalpy correction = 101.005 kcal/mol ( 0.160962) vibrational contribution to Entropy = 44.340 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 = 0.160966 kcal/mol ( 101.008 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160975 kcal/mol ( 101.013 kcal/mol)
- vibrational DOS Entropy = 0.000071 ( 44.463 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.480 cal/mol-k)
- original gas Energy = -961.313364 (-603233.239 kcal/mol)
- original gas Enthalpy = -961.148627 (-603129.865 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.148623 (-603129.862 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -961.148615 (-603129.857 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000191 ( 119.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000191 ( 119.672 cal/mol-k,delta= 0.123)
- model DOS gas Entropy = 0.000191 ( 119.689 cal/mol-k,delta= 0.140)
- original gas Free Energy = -961.205429 (-603165.508 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.205483 (-603165.542 kcal/mol, delta= -0.034)
- model DOS gas Free Energy = -961.205483 (-603165.542 kcal/mol, delta= -0.034)
- original sol Free Energy = -961.287431 (-603216.965 kcal/mol)
- unadjusted DOS sol Free Energy = -961.287486 (-603217.000 kcal/mol)
- model DOS sol Free Energy = -961.287485 (-603217.000 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.160815 kcal/mol ( 100.913 kcal/mol)
- model vibrational DOS enthalpy correction = 0.161147 kcal/mol ( 101.121 kcal/mol)
- vibrational DOS Entropy = 0.000073 ( 45.700 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.400 cal/mol-k)
- original gas Energy = -961.313364 (-603233.239 kcal/mol)
- original gas Enthalpy = -961.148627 (-603129.865 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.148774 (-603129.957 kcal/mol, delta= -0.092)
- model DOS gas Enthalpy = -961.148442 (-603129.749 kcal/mol, delta= 0.116)
- original gas Entropy = 0.000191 ( 119.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000193 ( 120.909 cal/mol-k,delta= 1.360)
- model DOS gas Entropy = 0.000194 ( 121.609 cal/mol-k,delta= 2.060)
- original gas Free Energy = -961.205429 (-603165.508 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.206222 (-603166.006 kcal/mol, delta= -0.498)
- model DOS gas Free Energy = -961.206223 (-603166.007 kcal/mol, delta= -0.498)
- original sol Free Energy = -961.287431 (-603216.965 kcal/mol)
- unadjusted DOS sol Free Energy = -961.288225 (-603217.463 kcal/mol)
- model DOS sol Free Energy = -961.288225 (-603217.464 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.160330 kcal/mol ( 100.609 kcal/mol)
- model vibrational DOS enthalpy correction = 0.161602 kcal/mol ( 101.407 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.846 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.463 cal/mol-k)
- original gas Energy = -961.313364 (-603233.239 kcal/mol)
- original gas Enthalpy = -961.148627 (-603129.865 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.149259 (-603130.261 kcal/mol, delta= -0.396)
- model DOS gas Enthalpy = -961.147987 (-603129.463 kcal/mol, delta= 0.402)
- original gas Entropy = 0.000191 ( 119.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000190 ( 119.056 cal/mol-k,delta= -0.493)
- model DOS gas Entropy = 0.000194 ( 121.672 cal/mol-k,delta= 2.123)
- original gas Free Energy = -961.205429 (-603165.508 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.205826 (-603165.758 kcal/mol, delta= -0.249)
- model DOS gas Free Energy = -961.205798 (-603165.740 kcal/mol, delta= -0.232)
- original sol Free Energy = -961.287431 (-603216.965 kcal/mol)
- unadjusted DOS sol Free Energy = -961.287829 (-603217.215 kcal/mol)
- model DOS sol Free Energy = -961.287800 (-603217.197 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.070
2 -0.000 0.238
3 0.000 0.169
4 0.000 0.316
5 0.000 0.130
6 0.000 0.188
7 46.920 0.160
8 72.480 0.085
9 90.810 0.363
10 106.830 0.815
11 127.700 0.416
12 149.370 0.301
13 173.390 0.113
14 194.090 0.085
15 202.320 0.191
16 240.110 0.087
17 252.060 0.060
18 331.610 0.108
19 336.950 0.105
20 358.260 0.283
21 368.590 0.275
22 395.320 1.338
23 426.440 0.778
24 472.530 0.872
25 503.020 0.099
26 523.700 0.566
27 577.080 0.983
28 679.860 0.169
29 699.610 2.750
30 714.790 2.165
31 726.700 0.106
32 770.010 1.137
33 775.420 0.922
34 782.330 1.980
35 798.830 2.420
36 814.140 3.545
37 867.300 2.946
38 931.010 9.198
39 980.620 2.534
40 989.880 2.538
41 1022.170 9.661
42 1048.200 13.823
43 1075.980 3.933
44 1101.080 7.359
45 1146.150 26.962
46 1182.750 36.592
47 1230.640 52.164
48 1263.670 143.951
49 1277.530 28.090
50 1337.800 88.101
51 1347.300 1.696
52 1357.120 12.222
53 1377.830 16.671
54 1392.760 4.356
55 1425.330 3.623
56 1431.550 17.797
57 1469.840 0.802
58 1481.260 33.081
59 1507.960 0.921
60 1517.720 1.945
61 1550.610 54.297
62 1617.870 10.066
63 1664.650 36.969
64 2807.430 26.433
65 3044.370 2.092
66 3083.810 1.983
67 3098.550 5.422
68 3114.790 1.042
69 3242.140 6.341
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = JBPAENFRWQXIHN-VKHMYHEASA-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.