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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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 = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 60600
Use id=% instead of esmiles to print other entries.
mformula = C7H7N2O6
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O 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 = 60600
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-534775-2021-3-23-2:37:5 (download)
lumo-restricted.cube-534775-2021-3-23-2:37:5 (download)
cosmo.xyz-534775-2021-3-23-2:37:5 (download)
mo_orbital_nwchemarrows.out-872772-2021-8-7-19:37:1 (download)
image_resset: api/image_reset/60600
Calculation performed by Eric Bylaska - arrow8.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 95241.200000 seconds (1 days 2 hours 27 minutes 21 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60600
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O anion
mformula = C7H7N2O6
inchi = InChI=1S/C7H7N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10H,1H3/t7-/m1/s1
inchikey = PVBSNVJTKGBZFD-SSDOTTSWSA-N
esmiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -831.071492 Hartrees
enthalpy correct.= 0.161229 Hartrees
entropy = 116.863 cal/mol-K
solvation energy = -60.703 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.737 kcal/mol
Honig cavity dispersion = 9.385 kcal/mol
ASA solvent accesible surface area = 375.412 Angstrom2
ASA solvent accesible volume = 354.783 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 22
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.42100
2 Stretch C1 H17 1.09621
3 Stretch C1 H18 1.10252
4 Stretch C1 H19 1.10266
5 Stretch O2 C3 1.36705
6 Stretch C3 C4 1.40842
7 Stretch C3 C8 1.41107
8 Stretch C4 C5 1.50943
9 Stretch C4 N14 1.40645
10 Stretch C5 C6 1.49386
11 Stretch C5 H12 1.10013
12 Stretch C5 O13 1.46577
13 Stretch C6 C7 1.37901
14 Stretch C6 N9 1.42010
15 Stretch C7 C8 1.40027
16 Stretch C7 H20 1.08980
17 Stretch C8 H21 1.08608
18 Stretch N9 O10 1.26253
19 Stretch N9 O11 1.25623
20 Stretch O13 H22 0.97659
21 Stretch N14 O15 1.25562
22 Stretch N14 O16 1.27602
23 Bend O2 C1 H17 105.29444
24 Bend O2 C1 H18 111.80099
25 Bend O2 C1 H19 111.89480
26 Bend H17 C1 H18 109.30114
27 Bend H17 C1 H19 109.39884
28 Bend H18 C1 H19 109.05543
29 Bend C1 O2 C3 117.91060
30 Bend O2 C3 C4 118.67764
31 Bend O2 C3 C8 121.58538
32 Bend C4 C3 C8 119.73164
33 Bend C3 C4 C5 121.47435
34 Bend C3 C4 N14 123.57676
35 Bend C5 C4 N14 114.57249
36 Bend C4 C5 C6 111.31774
37 Bend C4 C5 H12 108.96069
38 Bend C4 C5 O13 110.85346
39 Bend C6 C5 H12 109.64035
40 Bend C6 C5 O13 108.95982
41 Bend H12 C5 O13 107.00842
42 Bend C5 C6 C7 121.70677
43 Bend C5 C6 N9 118.60218
44 Bend C7 C6 N9 119.68865
45 Bend C6 C7 C8 121.74479
46 Bend C6 C7 H20 117.86919
47 Bend C8 C7 H20 120.35623
48 Bend C3 C8 C7 120.11981
49 Bend C3 C8 H21 120.61015
50 Bend C7 C8 H21 119.18645
51 Bend C6 N9 O10 119.34229
52 Bend C6 N9 O11 118.42269
53 Bend O10 N9 O11 122.22898
54 Bend C5 O13 H22 102.23104
55 Bend C4 N14 O15 121.77628
56 Bend C4 N14 O16 116.86752
57 Bend O15 N14 O16 121.35483
58 Dihedral C1 O2 C3 C4 178.13118
59 Dihedral C1 O2 C3 C8 -1.02539
60 Dihedral O2 C3 C4 C5 -168.44076
61 Dihedral O2 C3 C4 N14 4.12973
62 Dihedral O2 C3 C8 C7 -176.60827
63 Dihedral O2 C3 C8 H21 0.04039
64 Dihedral C3 O2 C1 H17 -179.51387
65 Dihedral C3 O2 C1 H18 61.90199
66 Dihedral C3 O2 C1 H19 -60.76258
67 Dihedral C3 C4 C5 C6 -21.86073
68 Dihedral C3 C4 C5 H12 -142.89644
69 Dihedral C3 C4 C5 O13 99.59713
70 Dihedral C3 C4 N14 O15 16.16270
71 Dihedral C3 C4 N14 O16 -164.25845
72 Dihedral C3 C8 C7 C6 -5.97849
73 Dihedral C3 C8 C7 H20 171.99348
74 Dihedral C4 C3 C8 C7 4.24388
75 Dihedral C4 C3 C8 H21 -179.10746
76 Dihedral C4 C5 C6 C7 20.26692
77 Dihedral C4 C5 C6 N9 -160.29865
78 Dihedral C4 C5 O13 H22 66.95878
79 Dihedral C5 C4 C3 C8 10.73183
80 Dihedral C5 C4 N14 O15 -170.80237
81 Dihedral C5 C4 N14 O16 8.77648
82 Dihedral C5 C6 C7 C8 -7.54206
83 Dihedral C5 C6 C7 H20 174.43751
84 Dihedral C5 C6 N9 O10 -175.91205
85 Dihedral C5 C6 N9 O11 4.96153
86 Dihedral C6 C5 C4 N14 164.94245
87 Dihedral C6 C5 O13 H22 -170.20725
88 Dihedral C6 C7 C8 H21 177.32526
89 Dihedral C7 C6 C5 H12 140.90393
90 Dihedral C7 C6 C5 O13 -102.28813
91 Dihedral C7 C6 N9 O10 3.53408
92 Dihedral C7 C6 N9 O11 -175.59234
93 Dihedral C8 C3 C4 N14 -176.69767
94 Dihedral C8 C7 C6 N9 173.02952
95 Dihedral N9 C6 C5 H12 -39.66165
96 Dihedral N9 C6 C5 O13 77.14629
97 Dihedral N9 C6 C7 H20 -4.99091
98 Dihedral H12 C5 C4 N14 43.90674
99 Dihedral H12 C5 O13 H22 -51.73463
100 Dihedral O13 C5 C4 N14 -73.59969
101 Dihedral H20 C7 C8 H21 -4.70277
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60600
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O anion
mformula = C7H7N2O6
InChI = InChI=1S/C7H7N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10H,1H3/t7-/m1/s1
smiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O
esmiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.37 eV
--- -- ---
---- ----
---- ----
-- -- -- -
--- -- ---
---- ----
--- -- ---
- - - - --
-- -- -- -
-- -- -- -
--- -- ---
- - - - --
8 - - - -
- - - - --
9 - - - -
8 - - - -
9 - - - -
10 - - - -
9 - - - -
11 - - - -
7 - - - -
6 - - - -
6 - - - -
7 - - - -
9 - - - -
10 - - - -
10 - - - -
8 - - - -
10 - - - -
16 - - - -
14 - - - -
18 - - - -
14 - - - -
6 - - - -
----------
HOMO= -5.06 eV **** **** LUMO= -3.37 eV
6 + + + +
6 + + + +
++ ++ ++ +
8 + + + +
+++ ++ +++
++++ ++++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
++++++++++
-30.12 eV ++++ ++++
spin eig occ ---------------------------- restricted -30.12 2.00 restricted -30.03 2.00 restricted -27.28 2.00 restricted -25.74 2.00 restricted -25.64 2.00 restricted -25.36 2.00 restricted -21.72 2.00 restricted -20.54 2.00 restricted -19.45 2.00 restricted -18.24 2.00 restricted -17.39 2.00 restricted -16.59 2.00 restricted -15.20 2.00 restricted -14.28 2.00 restricted -13.78 2.00 restricted -13.31 2.00 restricted -13.05 2.00 restricted -12.78 2.00 restricted -12.67 2.00 restricted -12.48 2.00 restricted -12.36 2.00 restricted -12.16 2.00 restricted -11.73 2.00 restricted -11.57 2.00 restricted -11.10 2.00 restricted -10.53 2.00 restricted -10.14 2.00 restricted -9.55 2.00 restricted -9.15 2.00 restricted -8.77 2.00 restricted -8.40 2.00 restricted -7.82 2.00 restricted -7.39 2.00 restricted -7.30 2.00 restricted -7.22 2.00 restricted -7.18 2.00 restricted -6.75 2.00 restricted -6.50 2.00 restricted -6.42 2.00 restricted -6.10 2.00 restricted -5.06 2.00 restricted -3.37 0.00 restricted -2.38 0.00 restricted -0.49 0.00 restricted -0.31 0.00 restricted -0.11 0.00 restricted 0.03 0.00 restricted 0.27 0.00 restricted 0.42 0.00 restricted 0.72 0.00 restricted 0.81 0.00 restricted 0.87 0.00 restricted 1.09 0.00 restricted 1.39 0.00 restricted 1.59 0.00 restricted 1.69 0.00 restricted 1.79 0.00 restricted 2.15 0.00 restricted 2.28 0.00 restricted 2.37 0.00 restricted 2.45 0.00 restricted 2.69 0.00 restricted 2.70 0.00 restricted 2.81 0.00 restricted 2.86 0.00 restricted 3.03 0.00 restricted 3.08 0.00 restricted 3.26 0.00 restricted 3.38 0.00 restricted 3.47 0.00 restricted 3.61 0.00 restricted 3.65 0.00 restricted 3.79 0.00 restricted 3.93 0.00 restricted 4.06 0.00 restricted 4.15 0.00 restricted 4.22 0.00 restricted 4.46 0.00 restricted 4.53 0.00 restricted 4.59 0.00 restricted 4.68 0.00 restricted 4.87 0.00 restricted 4.91 0.00 restricted 5.15 0.00 restricted 5.23 0.00 restricted 5.39 0.00 restricted 5.47 0.00 restricted 5.61 0.00 restricted 5.71 0.00 restricted 5.79 0.00 restricted 5.93 0.00 restricted 6.15 0.00 restricted 6.29 0.00 restricted 6.48 0.00 restricted 6.62 0.00 restricted 6.79 0.00 restricted 6.84 0.00 restricted 7.04 0.00 restricted 7.15 0.00 restricted 7.18 0.00 restricted 7.39 0.00 restricted 7.49 0.00 restricted 7.66 0.00 restricted 7.77 0.00 restricted 7.97 0.00 restricted 8.07 0.00 restricted 8.16 0.00 restricted 8.27 0.00 restricted 8.40 0.00 restricted 8.46 0.00 restricted 8.63 0.00 restricted 8.75 0.00 restricted 9.06 0.00 restricted 9.11 0.00 restricted 9.31 0.00 restricted 9.58 0.00 restricted 9.76 0.00 restricted 9.80 0.00 restricted 10.04 0.00 restricted 10.27 0.00 restricted 10.35 0.00 restricted 10.75 0.00 restricted 10.81 0.00 restricted 11.13 0.00 restricted 11.59 0.00 restricted 11.73 0.00 restricted 11.99 0.00 restricted 12.14 0.00 restricted 12.32 0.00 restricted 12.67 0.00 restricted 12.91 0.00 restricted 13.10 0.00 restricted 13.24 0.00 restricted 13.60 0.00 restricted 13.81 0.00 restricted 13.94 0.00 restricted 14.04 0.00 restricted 14.36 0.00 restricted 14.47 0.00 restricted 14.76 0.00 restricted 14.94 0.00 restricted 15.14 0.00 restricted 15.22 0.00 restricted 15.50 0.00 restricted 15.73 0.00 restricted 15.87 0.00 restricted 15.97 0.00 restricted 16.30 0.00 restricted 16.40 0.00 restricted 16.75 0.00 restricted 16.79 0.00 restricted 17.30 0.00 restricted 17.47 0.00 restricted 17.89 0.00 restricted 17.93 0.00 restricted 18.19 0.00 restricted 18.50 0.00 restricted 18.54 0.00 restricted 18.80 0.00 restricted 19.22 0.00 restricted 19.60 0.00 restricted 19.73 0.00 restricted 20.14 0.00 restricted 20.24 0.00 restricted 20.50 0.00 restricted 20.86 0.00 restricted 21.19 0.00 restricted 21.80 0.00 restricted 22.24 0.00 restricted 22.32 0.00 restricted 22.54 0.00 restricted 22.87 0.00 restricted 22.92 0.00 restricted 23.32 0.00 restricted 23.44 0.00 restricted 24.10 0.00 restricted 24.22 0.00 restricted 24.82 0.00 restricted 25.28 0.00 restricted 25.32 0.00 restricted 25.58 0.00 restricted 25.97 0.00 restricted 25.99 0.00 restricted 26.50 0.00 restricted 26.81 0.00 restricted 27.13 0.00 restricted 27.47 0.00 restricted 27.49 0.00 restricted 27.73 0.00 restricted 27.80 0.00 restricted 28.12 0.00 restricted 28.29 0.00 restricted 28.39 0.00 restricted 28.46 0.00 restricted 28.56 0.00 restricted 28.85 0.00 restricted 29.16 0.00 restricted 29.24 0.00 restricted 29.37 0.00 restricted 29.60 0.00 restricted 29.80 0.00 restricted 29.94 0.00 restricted 30.23 0.00 restricted 30.51 0.00 restricted 30.61 0.00 restricted 30.83 0.00 restricted 31.21 0.00 restricted 31.29 0.00 restricted 31.45 0.00 restricted 31.58 0.00 restricted 31.81 0.00 restricted 31.94 0.00 restricted 32.24 0.00 restricted 32.41 0.00 restricted 32.82 0.00 restricted 32.94 0.00 restricted 33.14 0.00 restricted 33.33 0.00 restricted 33.60 0.00 restricted 33.82 0.00 restricted 34.10 0.00 restricted 34.31 0.00 restricted 34.50 0.00 restricted 34.74 0.00 restricted 35.04 0.00 restricted 35.30 0.00 restricted 35.49 0.00 restricted 35.70 0.00 restricted 35.86 0.00 restricted 36.32 0.00 restricted 36.43 0.00 restricted 36.64 0.00 restricted 36.85 0.00 restricted 37.11 0.00 restricted 37.32 0.00 restricted 37.61 0.00 restricted 37.91 0.00 restricted 38.01 0.00 restricted 38.10 0.00 restricted 38.26 0.00 restricted 38.62 0.00 restricted 38.96 0.00 restricted 39.05 0.00 restricted 39.30 0.00 restricted 39.88 0.00 restricted 40.62 0.00 restricted 40.65 0.00 restricted 40.78 0.00 restricted 41.26 0.00 restricted 41.63 0.00 restricted 41.64 0.00 restricted 42.37 0.00 restricted 42.46 0.00 restricted 42.64 0.00 restricted 43.33 0.00 restricted 43.57 0.00 restricted 44.00 0.00 restricted 44.49 0.00 restricted 45.13 0.00 restricted 45.58 0.00 restricted 45.92 0.00 restricted 46.84 0.00 restricted 46.99 0.00 restricted 47.65 0.00 restricted 47.97 0.00 restricted 49.15 0.00 restricted 49.39 0.00 restricted 49.53 0.00 restricted 49.87 0.00 restricted 50.63 0.00 restricted 51.16 0.00 restricted 51.26 0.00 restricted 51.76 0.00 restricted 52.13 0.00 restricted 53.28 0.00 restricted 53.64 0.00 restricted 54.16 0.00 restricted 54.75 0.00 restricted 56.10 0.00 restricted 56.82 0.00 restricted 57.63 0.00 restricted 57.74 0.00 restricted 58.42 0.00 restricted 59.05 0.00 restricted 60.01 0.00 restricted 60.32 0.00 restricted 61.06 0.00 restricted 61.31 0.00 restricted 63.40 0.00 restricted 64.23 0.00 restricted 64.96 0.00 restricted 65.91 0.00 restricted 66.26 0.00 restricted 66.38 0.00 restricted 66.95 0.00 restricted 67.37 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 66 Total number of negative frequencies = 0 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 60.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 59.99 17.00 60.00 50.00 59.66 16.66 60.00 100.00 58.82 15.82 60.00 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 = 91.989 kcal/mol ( 0.146594) vibrational contribution to enthalpy correction = 98.804 kcal/mol ( 0.157454) vibrational contribution to Entropy = 42.797 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 = 0.157458 kcal/mol ( 98.806 kcal/mol)
- model vibrational DOS enthalpy correction = 0.157470 kcal/mol ( 98.814 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.924 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.949 cal/mol-k)
- original gas Energy = -831.071492 (-521505.230 kcal/mol)
- original gas Enthalpy = -830.910263 (-521404.058 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -830.910259 (-521404.055 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -830.910247 (-521404.048 kcal/mol, delta= 0.010)
- original gas Entropy = 0.000186 ( 116.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000186 ( 116.990 cal/mol-k,delta= 0.127)
- model DOS gas Entropy = 0.000186 ( 117.015 cal/mol-k,delta= 0.152)
- original gas Free Energy = -830.965788 (-521438.900 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -830.965845 (-521438.936 kcal/mol, delta= -0.035)
- model DOS gas Free Energy = -830.965844 (-521438.936 kcal/mol, delta= -0.035)
- original sol Free Energy = -831.062524 (-521499.603 kcal/mol)
- unadjusted DOS sol Free Energy = -831.062581 (-521499.639 kcal/mol)
- model DOS sol Free Energy = -831.062581 (-521499.639 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.157275 kcal/mol ( 98.692 kcal/mol)
- model vibrational DOS enthalpy correction = 0.157645 kcal/mol ( 98.924 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 44.046 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.837 cal/mol-k)
- original gas Energy = -831.071492 (-521505.230 kcal/mol)
- original gas Enthalpy = -830.910263 (-521404.058 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -830.910441 (-521404.170 kcal/mol, delta= -0.112)
- model DOS gas Enthalpy = -830.910071 (-521403.938 kcal/mol, delta= 0.120)
- original gas Entropy = 0.000186 ( 116.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000188 ( 118.112 cal/mol-k,delta= 1.249)
- model DOS gas Entropy = 0.000189 ( 118.902 cal/mol-k,delta= 2.039)
- original gas Free Energy = -830.965788 (-521438.900 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -830.966560 (-521439.385 kcal/mol, delta= -0.485)
- model DOS gas Free Energy = -830.966566 (-521439.388 kcal/mol, delta= -0.488)
- original sol Free Energy = -831.062524 (-521499.603 kcal/mol)
- unadjusted DOS sol Free Energy = -831.063297 (-521500.088 kcal/mol)
- model DOS sol Free Energy = -831.063302 (-521500.091 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.156775 kcal/mol ( 98.378 kcal/mol)
- model vibrational DOS enthalpy correction = 0.158087 kcal/mol ( 99.201 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.722 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.421 cal/mol-k)
- original gas Energy = -831.071492 (-521505.230 kcal/mol)
- original gas Enthalpy = -830.910263 (-521404.058 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -830.910941 (-521404.484 kcal/mol, delta= -0.426)
- model DOS gas Enthalpy = -830.909629 (-521403.660 kcal/mol, delta= 0.398)
- original gas Entropy = 0.000186 ( 116.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000185 ( 115.788 cal/mol-k,delta= -1.075)
- model DOS gas Entropy = 0.000189 ( 118.487 cal/mol-k,delta= 1.624)
- original gas Free Energy = -830.965788 (-521438.900 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -830.965956 (-521439.006 kcal/mol, delta= -0.105)
- model DOS gas Free Energy = -830.965926 (-521438.987 kcal/mol, delta= -0.087)
- original sol Free Energy = -831.062524 (-521499.603 kcal/mol)
- unadjusted DOS sol Free Energy = -831.062692 (-521499.709 kcal/mol)
- model DOS sol Free Energy = -831.062662 (-521499.690 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.482
2 -0.000 0.522
3 -0.000 0.901
4 -0.000 0.525
5 0.000 0.700
6 0.000 0.461
7 47.740 0.721
8 65.040 1.034
9 85.110 0.147
10 107.110 0.573
11 114.250 0.620
12 168.010 0.412
13 173.720 1.305
14 198.330 0.253
15 202.790 2.468
16 250.680 0.262
17 297.060 1.252
18 331.720 0.582
19 355.490 0.997
20 379.670 0.926
21 417.150 1.511
22 449.810 0.811
23 485.380 10.242
24 500.870 0.515
25 543.930 4.162
26 615.330 3.104
27 623.680 3.966
28 643.970 3.111
29 682.740 5.346
30 699.390 1.507
31 736.290 1.029
32 749.660 0.711
33 774.060 0.794
34 786.090 0.741
35 872.840 2.533
36 894.050 11.046
37 911.450 10.474
38 994.330 5.862
39 1051.870 0.904
40 1096.020 8.292
41 1121.020 5.846
42 1129.900 15.760
43 1152.100 21.471
44 1176.790 35.251
45 1208.350 9.132
46 1230.430 1.126
47 1243.540 190.740
48 1292.420 0.407
49 1310.020 94.939
50 1327.000 2.523
51 1365.430 16.571
52 1386.960 33.956
53 1419.720 8.809
54 1426.510 7.307
55 1437.580 1.179
56 1452.300 7.369
57 1477.920 24.191
58 1509.270 23.234
59 1578.320 25.180
60 2933.080 5.682
61 2972.210 12.249
62 2974.990 6.377
63 3045.460 7.188
64 3117.940 0.770
65 3154.510 0.164
66 3628.750 10.773
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PVBSNVJTKGBZFD-SSDOTTSWSA-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.