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=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1} are: 60476
Use id=% instead of esmiles to print other entries.
mformula = C7H6N3O7
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 60476
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-45705-2021-3-12-11:37:4 (download)
homo-restricted.cube-45705-2021-3-12-11:37:4 (download)
cosmo.xyz-45705-2021-3-12-11:37:4 (download)
mo_orbital_nwchemarrows-2021-6-6-18-28-118918.out-819786-2021-6-6-19:37:2 (download)
image_resset: api/image_reset/60476
Calculation performed by Eric Bylaska - arrow7.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 106346.300000 seconds (1 days 5 hours 32 minutes 26 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60476
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O 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/h2,7,11H,1H3/t7-/m0/s1
inchikey = DZAIWVHMHRTCRL-ZETCQYMHSA-N
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -960.922053 Hartrees
enthalpy correct.= 0.169358 Hartrees
entropy = 116.922 cal/mol-K
solvation energy = -43.420 kcal/mol solvation_type = COSMO-SMD:methanol
Sitkoff cavity dispersion = 2.782 kcal/mol
Honig cavity dispersion = 9.611 kcal/mol
ASA solvent accesible surface area = 384.449 Angstrom2
ASA solvent accesible volume = 367.485 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 C1 C2 1.50942
2 Stretch C1 C3 1.36428
3 Stretch C1 C14 1.43863
4 Stretch C2 H18 1.08394
5 Stretch C2 H19 1.08789
6 Stretch C2 H20 1.08437
7 Stretch C3 N4 1.45123
8 Stretch C3 C7 1.49818
9 Stretch N4 O5 1.22253
10 Stretch N4 O6 1.22210
11 Stretch C7 O8 1.43553
12 Stretch C7 C9 1.49001
13 Stretch C7 H21 1.09003
14 Stretch O8 H22 0.96262
15 Stretch C9 N10 1.41782
16 Stretch C9 C13 1.35826
17 Stretch N10 O11 1.22538
18 Stretch N10 O12 1.23721
19 Stretch C13 C14 1.39582
20 Stretch C13 H23 1.07847
21 Stretch C14 N15 1.42292
22 Stretch N15 O16 1.23065
23 Stretch N15 O17 1.23006
24 Bend C2 C1 C3 122.60821
25 Bend C2 C1 C14 120.25261
26 Bend C3 C1 C14 116.58942
27 Bend C1 C2 H18 110.63267
28 Bend C1 C2 H19 110.79387
29 Bend C1 C2 H20 109.71026
30 Bend H18 C2 H19 108.06323
31 Bend H18 C2 H20 109.96542
32 Bend H19 C2 H20 107.61283
33 Bend C1 C3 N4 121.04070
34 Bend C1 C3 C7 126.53538
35 Bend N4 C3 C7 112.42370
36 Bend C3 N4 O5 117.76775
37 Bend C3 N4 O6 119.41967
38 Bend O5 N4 O6 122.79726
39 Bend C3 C7 O8 107.92985
40 Bend C3 C7 C9 109.34915
41 Bend C3 C7 H21 109.38622
42 Bend O8 C7 C9 112.07728
43 Bend O8 C7 H21 107.75190
44 Bend C9 C7 H21 110.28023
45 Bend C7 O8 H22 105.35423
46 Bend C7 C9 N10 116.29221
47 Bend C7 C9 C13 123.87864
48 Bend N10 C9 C13 119.58741
49 Bend C9 N10 O11 120.48847
50 Bend C9 N10 O12 116.98946
51 Bend O11 N10 O12 122.52138
52 Bend C9 C13 C14 120.53946
53 Bend C9 C13 H23 120.01209
54 Bend C14 C13 H23 119.44647
55 Bend C1 C14 C13 121.10975
56 Bend C1 C14 N15 122.33784
57 Bend C13 C14 N15 116.55238
58 Bend C14 N15 O16 118.77226
59 Bend C14 N15 O17 119.24689
60 Bend O16 N15 O17 121.95836
61 Dihedral C1 C3 N4 O5 -151.03694
62 Dihedral C1 C3 N4 O6 30.34695
63 Dihedral C1 C3 C7 O8 -109.96829
64 Dihedral C1 C3 C7 C9 12.19368
65 Dihedral C1 C3 C7 H21 133.05818
66 Dihedral C1 C14 C13 C9 6.62765
67 Dihedral C1 C14 C13 H23 -173.88470
68 Dihedral C1 C14 N15 O16 164.89549
69 Dihedral C1 C14 N15 O17 -16.79523
70 Dihedral C2 C1 C3 N4 7.23155
71 Dihedral C2 C1 C3 C7 -172.95625
72 Dihedral C2 C1 C14 C13 162.82244
73 Dihedral C2 C1 C14 N15 -17.24198
74 Dihedral C3 C1 C2 H18 24.03778
75 Dihedral C3 C1 C2 H19 -95.78935
76 Dihedral C3 C1 C2 H20 145.53481
77 Dihedral C3 C1 C14 C13 -8.89454
78 Dihedral C3 C1 C14 N15 171.04104
79 Dihedral C3 C7 O8 H22 -170.05299
80 Dihedral C3 C7 C9 N10 171.12326
81 Dihedral C3 C7 C9 C13 -14.56451
82 Dihedral N4 C3 C1 C14 178.73620
83 Dihedral N4 C3 C7 O8 69.85763
84 Dihedral N4 C3 C7 C9 -167.98040
85 Dihedral N4 C3 C7 H21 -47.11590
86 Dihedral O5 N4 C3 C7 29.12630
87 Dihedral O6 N4 C3 C7 -149.48980
88 Dihedral C7 C3 C1 C14 -1.45160
89 Dihedral C7 C9 N10 O11 -177.61442
90 Dihedral C7 C9 N10 O12 2.67853
91 Dihedral C7 C9 C13 C14 6.33889
92 Dihedral C7 C9 C13 H23 -173.14587
93 Dihedral O8 C7 C9 N10 -69.23819
94 Dihedral O8 C7 C9 C13 105.07404
95 Dihedral C9 C7 O8 H22 69.48097
96 Dihedral C9 C13 C14 N15 -173.31151
97 Dihedral N10 C9 C7 H21 50.80417
98 Dihedral N10 C9 C13 C14 -179.52571
99 Dihedral N10 C9 C13 H23 0.98953
100 Dihedral O11 N10 C9 C13 7.81496
101 Dihedral O12 N10 C9 C13 -171.89209
102 Dihedral C13 C9 C7 H21 -134.88359
103 Dihedral C13 C14 N15 O16 -15.16617
104 Dihedral C13 C14 N15 O17 163.14311
105 Dihedral C14 C1 C2 H18 -147.16533
106 Dihedral C14 C1 C2 H19 93.00755
107 Dihedral C14 C1 C2 H20 -25.66829
108 Dihedral N15 C14 C13 H23 6.17615
109 Dihedral H21 C7 O8 H22 -52.02479
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60476
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O 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/h2,7,11H,1H3/t7-/m0/s1
smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO-SMD:methanol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 66.88 eV
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
-- -- -- -
--- -- ---
6 - - - -
- - - - --
--- -- ---
6 - - - -
7 - - - -
7 - - - -
8 - - - -
8 - - - -
9 - - - -
13 - - - -
10 - - - -
12 - - - -
6 - - - -
9 - - - -
6 - - - -
- - - - --
10 - - - -
9 - - - -
10 - - - -
9 - - - -
9 - - - -
16 - - - -
16 - - - -
15 - - - -
16 - - - -
11 - - - -
6 - - - -
---- ---- LUMO= -2.06 eV
HOMO= -7.24 eV ++++++++++
10 + + + +
+ + + + ++
+++ ++ +++
8 + + + +
+ + + + ++
++++++++++
++++ ++++
++++++++++
++++ ++++
++++++++++
-32.48 eV ++ ++ ++ +
spin eig occ ---------------------------- restricted -37.61 2.00 restricted -37.30 2.00 restricted -37.22 2.00 restricted -32.48 2.00 restricted -32.21 2.00 restricted -32.05 2.00 restricted -31.64 2.00 restricted -27.58 2.00 restricted -25.91 2.00 restricted -25.54 2.00 restricted -23.38 2.00 restricted -22.66 2.00 restricted -21.94 2.00 restricted -20.70 2.00 restricted -19.01 2.00 restricted -18.93 2.00 restricted -18.31 2.00 restricted -17.66 2.00 restricted -17.34 2.00 restricted -17.22 2.00 restricted -17.07 2.00 restricted -17.01 2.00 restricted -16.91 2.00 restricted -16.56 2.00 restricted -16.50 2.00 restricted -16.11 2.00 restricted -15.39 2.00 restricted -15.09 2.00 restricted -13.69 2.00 restricted -13.58 2.00 restricted -13.11 2.00 restricted -12.57 2.00 restricted -12.17 2.00 restricted -11.51 2.00 restricted -11.42 2.00 restricted -11.06 2.00 restricted -11.02 2.00 restricted -10.95 2.00 restricted -10.81 2.00 restricted -10.73 2.00 restricted -10.65 2.00 restricted -10.58 2.00 restricted -10.45 2.00 restricted -10.17 2.00 restricted -9.39 2.00 restricted -7.24 2.00 restricted -2.06 0.00 restricted -1.73 0.00 restricted -0.26 0.00 restricted -0.00 0.00 restricted 0.37 0.00 restricted 0.49 0.00 restricted 0.66 0.00 restricted 0.97 0.00 restricted 1.12 0.00 restricted 1.28 0.00 restricted 1.46 0.00 restricted 1.53 0.00 restricted 1.88 0.00 restricted 2.18 0.00 restricted 2.34 0.00 restricted 2.45 0.00 restricted 2.54 0.00 restricted 2.73 0.00 restricted 2.92 0.00 restricted 3.07 0.00 restricted 3.20 0.00 restricted 3.40 0.00 restricted 3.51 0.00 restricted 3.65 0.00 restricted 3.71 0.00 restricted 3.82 0.00 restricted 3.88 0.00 restricted 4.11 0.00 restricted 4.22 0.00 restricted 4.35 0.00 restricted 4.49 0.00 restricted 4.68 0.00 restricted 4.73 0.00 restricted 4.85 0.00 restricted 4.97 0.00 restricted 5.11 0.00 restricted 5.22 0.00 restricted 5.37 0.00 restricted 5.46 0.00 restricted 5.59 0.00 restricted 5.62 0.00 restricted 5.80 0.00 restricted 6.11 0.00 restricted 6.20 0.00 restricted 6.22 0.00 restricted 6.50 0.00 restricted 6.56 0.00 restricted 6.71 0.00 restricted 6.79 0.00 restricted 7.03 0.00 restricted 7.11 0.00 restricted 7.16 0.00 restricted 7.43 0.00 restricted 7.51 0.00 restricted 7.64 0.00 restricted 7.72 0.00 restricted 7.77 0.00 restricted 7.93 0.00 restricted 8.17 0.00 restricted 8.29 0.00 restricted 8.39 0.00 restricted 8.57 0.00 restricted 8.75 0.00 restricted 8.81 0.00 restricted 8.87 0.00 restricted 9.00 0.00 restricted 9.09 0.00 restricted 9.26 0.00 restricted 9.32 0.00 restricted 9.38 0.00 restricted 9.57 0.00 restricted 9.68 0.00 restricted 9.81 0.00 restricted 9.89 0.00 restricted 9.97 0.00 restricted 10.12 0.00 restricted 10.26 0.00 restricted 10.43 0.00 restricted 10.49 0.00 restricted 10.72 0.00 restricted 10.80 0.00 restricted 11.09 0.00 restricted 11.32 0.00 restricted 11.34 0.00 restricted 11.61 0.00 restricted 11.71 0.00 restricted 11.89 0.00 restricted 12.09 0.00 restricted 12.26 0.00 restricted 12.72 0.00 restricted 12.94 0.00 restricted 13.17 0.00 restricted 13.39 0.00 restricted 13.73 0.00 restricted 13.85 0.00 restricted 14.12 0.00 restricted 14.35 0.00 restricted 14.44 0.00 restricted 14.71 0.00 restricted 15.10 0.00 restricted 15.23 0.00 restricted 15.27 0.00 restricted 15.55 0.00 restricted 15.79 0.00 restricted 15.97 0.00 restricted 16.09 0.00 restricted 16.20 0.00 restricted 16.46 0.00 restricted 16.61 0.00 restricted 16.98 0.00 restricted 17.31 0.00 restricted 17.65 0.00 restricted 17.99 0.00 restricted 18.23 0.00 restricted 18.27 0.00 restricted 18.66 0.00 restricted 18.92 0.00 restricted 19.01 0.00 restricted 19.08 0.00 restricted 19.30 0.00 restricted 19.40 0.00 restricted 19.79 0.00 restricted 19.94 0.00 restricted 20.25 0.00 restricted 20.56 0.00 restricted 20.78 0.00 restricted 20.92 0.00 restricted 21.07 0.00 restricted 21.25 0.00 restricted 21.71 0.00 restricted 22.32 0.00 restricted 22.48 0.00 restricted 22.56 0.00 restricted 22.86 0.00 restricted 23.58 0.00 restricted 23.88 0.00 restricted 24.06 0.00 restricted 24.54 0.00 restricted 24.84 0.00 restricted 25.01 0.00 restricted 25.35 0.00 restricted 25.45 0.00 restricted 25.55 0.00 restricted 26.08 0.00 restricted 26.25 0.00 restricted 26.54 0.00 restricted 27.05 0.00 restricted 27.08 0.00 restricted 27.29 0.00 restricted 27.64 0.00 restricted 28.04 0.00 restricted 28.52 0.00 restricted 28.77 0.00 restricted 28.93 0.00 restricted 29.34 0.00 restricted 29.48 0.00 restricted 29.62 0.00 restricted 29.68 0.00 restricted 30.26 0.00 restricted 30.42 0.00 restricted 30.53 0.00 restricted 30.75 0.00 restricted 30.78 0.00 restricted 31.00 0.00 restricted 31.07 0.00 restricted 31.24 0.00 restricted 31.34 0.00 restricted 31.60 0.00 restricted 32.02 0.00 restricted 32.09 0.00 restricted 32.19 0.00 restricted 32.36 0.00 restricted 32.54 0.00 restricted 32.80 0.00 restricted 32.97 0.00 restricted 33.14 0.00 restricted 33.40 0.00 restricted 33.68 0.00 restricted 33.71 0.00 restricted 33.82 0.00 restricted 33.86 0.00 restricted 34.19 0.00 restricted 34.45 0.00 restricted 34.46 0.00 restricted 34.81 0.00 restricted 34.86 0.00 restricted 35.12 0.00 restricted 35.17 0.00 restricted 35.24 0.00 restricted 35.31 0.00 restricted 35.53 0.00 restricted 35.70 0.00 restricted 35.89 0.00 restricted 36.07 0.00 restricted 36.27 0.00 restricted 36.56 0.00 restricted 36.72 0.00 restricted 36.89 0.00 restricted 37.14 0.00 restricted 37.74 0.00 restricted 37.75 0.00 restricted 38.02 0.00 restricted 38.13 0.00 restricted 38.56 0.00 restricted 38.80 0.00 restricted 39.01 0.00 restricted 39.50 0.00 restricted 39.72 0.00 restricted 39.80 0.00 restricted 39.93 0.00 restricted 40.29 0.00 restricted 40.67 0.00 restricted 40.78 0.00 restricted 41.23 0.00 restricted 41.36 0.00 restricted 41.74 0.00 restricted 42.09 0.00 restricted 42.29 0.00 restricted 42.58 0.00 restricted 42.90 0.00 restricted 43.28 0.00 restricted 43.41 0.00 restricted 43.63 0.00 restricted 43.86 0.00 restricted 44.07 0.00 restricted 44.35 0.00 restricted 44.50 0.00 restricted 45.08 0.00 restricted 45.45 0.00 restricted 45.62 0.00 restricted 45.71 0.00 restricted 46.23 0.00 restricted 46.65 0.00 restricted 47.38 0.00 restricted 47.59 0.00 restricted 47.99 0.00 restricted 48.45 0.00 restricted 48.94 0.00 restricted 49.79 0.00 restricted 49.98 0.00 restricted 50.80 0.00 restricted 51.18 0.00 restricted 51.50 0.00 restricted 51.99 0.00 restricted 52.59 0.00 restricted 52.76 0.00 restricted 52.90 0.00 restricted 53.40 0.00 restricted 53.60 0.00 restricted 54.07 0.00 restricted 54.54 0.00 restricted 54.64 0.00 restricted 56.04 0.00 restricted 56.47 0.00 restricted 56.95 0.00 restricted 57.75 0.00 restricted 58.48 0.00 restricted 58.74 0.00 restricted 59.08 0.00 restricted 59.33 0.00 restricted 59.91 0.00 restricted 60.72 0.00 restricted 61.52 0.00 restricted 62.30 0.00 restricted 62.59 0.00 restricted 63.51 0.00 restricted 64.00 0.00 restricted 64.35 0.00 restricted 65.13 0.00 restricted 66.49 0.00 restricted 66.88 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 62.99 19.00 63.00 50.00 62.82 18.82 63.00 100.00 62.08 18.08 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 = 96.976 kcal/mol ( 0.154541) vibrational contribution to enthalpy correction = 103.905 kcal/mol ( 0.165583) vibrational contribution to Entropy = 41.730 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 = 0.165587 kcal/mol ( 103.908 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165597 kcal/mol ( 103.914 kcal/mol)
- vibrational DOS Entropy = 0.000067 ( 41.819 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 41.836 cal/mol-k)
- original gas Energy = -960.922053 (-602987.687 kcal/mol)
- original gas Enthalpy = -960.752695 (-602881.413 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.752691 (-602881.411 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -960.752681 (-602881.405 kcal/mol, delta= 0.009)
- original gas Entropy = 0.000186 ( 116.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000186 ( 117.011 cal/mol-k,delta= 0.089)
- model DOS gas Entropy = 0.000186 ( 117.028 cal/mol-k,delta= 0.106)
- original gas Free Energy = -960.808248 (-602916.274 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.808287 (-602916.298 kcal/mol, delta= -0.024)
- model DOS gas Free Energy = -960.808285 (-602916.297 kcal/mol, delta= -0.023)
- original sol Free Energy = -960.877443 (-602959.694 kcal/mol)
- unadjusted DOS sol Free Energy = -960.877481 (-602959.718 kcal/mol)
- model DOS sol Free Energy = -960.877479 (-602959.717 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.165536 kcal/mol ( 103.875 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165739 kcal/mol ( 104.003 kcal/mol)
- vibrational DOS Entropy = 0.000069 ( 43.294 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 43.671 cal/mol-k)
- original gas Energy = -960.922053 (-602987.687 kcal/mol)
- original gas Enthalpy = -960.752695 (-602881.413 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.752743 (-602881.443 kcal/mol, delta= -0.030)
- model DOS gas Enthalpy = -960.752539 (-602881.316 kcal/mol, delta= 0.098)
- original gas Entropy = 0.000186 ( 116.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000189 ( 118.486 cal/mol-k,delta= 1.564)
- model DOS gas Entropy = 0.000189 ( 118.863 cal/mol-k,delta= 1.941)
- original gas Free Energy = -960.808248 (-602916.274 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.809039 (-602916.770 kcal/mol, delta= -0.496)
- model DOS gas Free Energy = -960.809015 (-602916.755 kcal/mol, delta= -0.481)
- original sol Free Energy = -960.877443 (-602959.694 kcal/mol)
- unadjusted DOS sol Free Energy = -960.878233 (-602960.190 kcal/mol)
- model DOS sol Free Energy = -960.878209 (-602960.175 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.165160 kcal/mol ( 103.639 kcal/mol)
- model vibrational DOS enthalpy correction = 0.166194 kcal/mol ( 104.288 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.582 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.493 cal/mol-k)
- original gas Energy = -960.922053 (-602987.687 kcal/mol)
- original gas Enthalpy = -960.752695 (-602881.413 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.753119 (-602881.679 kcal/mol, delta= -0.266)
- model DOS gas Enthalpy = -960.752084 (-602881.030 kcal/mol, delta= 0.383)
- original gas Entropy = 0.000186 ( 116.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000188 ( 117.774 cal/mol-k,delta= 0.852)
- model DOS gas Entropy = 0.000191 ( 119.685 cal/mol-k,delta= 2.763)
- original gas Free Energy = -960.808248 (-602916.274 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.809077 (-602916.794 kcal/mol, delta= -0.520)
- model DOS gas Free Energy = -960.808950 (-602916.714 kcal/mol, delta= -0.441)
- original sol Free Energy = -960.877443 (-602959.694 kcal/mol)
- unadjusted DOS sol Free Energy = -960.878271 (-602960.214 kcal/mol)
- model DOS sol Free Energy = -960.878145 (-602960.134 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.143
2 -0.000 0.358
3 -0.000 0.179
4 0.000 0.120
5 0.000 0.221
6 0.000 0.148
7 58.320 0.121
8 86.580 0.393
9 115.000 0.192
10 128.970 0.121
11 138.710 0.203
12 149.520 0.278
13 176.170 0.277
14 214.970 0.319
15 237.220 1.089
16 263.040 0.315
17 279.720 0.024
18 337.580 0.273
19 341.590 0.281
20 357.970 0.148
21 372.430 0.291
22 388.180 0.508
23 445.520 0.209
24 481.310 12.263
25 495.490 0.407
26 520.460 0.913
27 536.730 0.657
28 609.650 0.695
29 669.560 1.790
30 701.760 1.153
31 717.350 1.534
32 758.140 2.546
33 801.470 4.000
34 816.980 0.707
35 820.940 0.126
36 843.890 1.011
37 862.250 0.398
38 960.200 0.900
39 969.440 1.675
40 989.210 2.888
41 1046.140 9.805
42 1063.060 2.133
43 1071.280 12.051
44 1116.550 16.092
45 1151.910 17.308
46 1215.520 9.710
47 1249.540 4.251
48 1276.650 20.711
49 1314.580 217.728
50 1366.870 164.900
51 1391.830 8.936
52 1404.890 0.985
53 1410.820 1.432
54 1434.080 16.740
55 1463.990 2.776
56 1487.470 3.210
57 1498.760 7.719
58 1525.000 0.431
59 1587.170 24.640
60 1608.990 13.957
61 1626.030 14.295
62 1651.880 23.912
63 1699.420 45.769
64 3071.090 0.645
65 3094.110 0.985
66 3132.280 0.868
67 3153.930 0.711
68 3236.660 2.666
69 3871.450 4.761
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DZAIWVHMHRTCRL-ZETCQYMHSA-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.