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. |
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The id(s) for emsiles = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} mult{2} are: 80418
Use id=% instead of esmiles to print other entries.
mformula = C7H6N2O6
iupac = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O doublet radical 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 = 80418
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-112783-2024-9-27-19:25:44 (download)
lumo-alpha.cube-112783-2024-9-27-19:25:44 (download)
homo-beta.cube-112783-2024-9-27-19:25:44 (download)
lumo-beta.cube-112783-2024-9-27-19:25:44 (download)
dft-b3lyp-185964.cosmo.xyz-112783-2024-9-27-19:25:44 (download)
mo_orbital_nwchemarrows-2024-12-18-20-59-186782.out-772879-2024-12-18-16:37:5 (download)
image_resset: api/image_reset/80418
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 3900.700000 seconds (0 days 1 hours 5 minutes 0 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80418
iupac = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O doublet radical anion
mformula = C7H6N2O6
inchi = InChI=1S/C7H6N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,13H,1H3
inchikey = ALZKVKDCUHTROC-UHFFFAOYSA-N
esmiles = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 2
energy = -831.335167 Hartrees
enthalpy correct.= 0.151689 Hartrees
entropy = 115.277 cal/mol-K
solvation energy = -58.215 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.695 kcal/mol
Honig cavity dispersion = 9.174 kcal/mol
ASA solvent accesible surface area = 366.957 Angstrom2
ASA solvent accesible volume = 349.692 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 21
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.41111
2 Stretch C1 H17 1.08749
3 Stretch C1 H18 1.09391
4 Stretch C1 H19 1.09419
5 Stretch O2 C3 1.36490
6 Stretch C3 C4 1.40389
7 Stretch C3 C10 1.40906
8 Stretch C4 C5 1.37598
9 Stretch C4 H20 1.07739
10 Stretch C5 C6 1.39942
11 Stretch C5 H21 1.07719
12 Stretch C6 C7 1.43819
13 Stretch C6 N14 1.43749
14 Stretch C7 O8 1.26779
15 Stretch C7 C10 1.47006
16 Stretch H9 O13 1.04008
17 Stretch C10 N11 1.39755
18 Stretch N11 O12 1.25133
19 Stretch N11 O13 1.38846
20 Stretch N14 O15 1.25024
21 Stretch N14 O16 1.23119
22 Bend O2 C1 H17 105.53056
23 Bend O2 C1 H18 111.90177
24 Bend O2 C1 H19 112.02780
25 Bend H17 C1 H18 109.08500
26 Bend H17 C1 H19 109.20500
27 Bend H18 C1 H19 108.98544
28 Bend C1 O2 C3 118.82193
29 Bend O2 C3 C4 121.86939
30 Bend O2 C3 C10 118.07508
31 Bend C4 C3 C10 120.03053
32 Bend C3 C4 C5 120.65533
33 Bend C3 C4 H20 120.23569
34 Bend C5 C4 H20 119.10467
35 Bend C4 C5 C6 121.24173
36 Bend C4 C5 H21 120.70835
37 Bend C6 C5 H21 118.04945
38 Bend C5 C6 C7 121.48519
39 Bend C5 C6 N14 116.80587
40 Bend C7 C6 N14 121.70872
41 Bend C6 C7 O8 124.19309
42 Bend C6 C7 C10 115.75890
43 Bend O8 C7 C10 120.04743
44 Bend C3 C10 C7 120.75453
45 Bend C3 C10 N11 121.13703
46 Bend C7 C10 N11 118.08496
47 Bend C10 N11 O12 125.99670
48 Bend C10 N11 O13 117.89509
49 Bend O12 N11 O13 116.09006
50 Bend H9 O13 N11 101.60795
51 Bend C6 N14 O15 117.66122
52 Bend C6 N14 O16 120.30818
53 Bend O15 N14 O16 122.02932
54 Dihedral C1 O2 C3 C4 1.55317
55 Dihedral C1 O2 C3 C10 179.73385
56 Dihedral O2 C3 C4 C5 176.40200
57 Dihedral O2 C3 C4 H20 -2.83538
58 Dihedral O2 C3 C10 C7 -174.96327
59 Dihedral O2 C3 C10 N11 6.83330
60 Dihedral C3 O2 C1 H17 179.82205
61 Dihedral C3 O2 C1 H18 61.30079
62 Dihedral C3 O2 C1 H19 -61.44450
63 Dihedral C3 C4 C5 C6 0.02245
64 Dihedral C3 C4 C5 H21 -179.72473
65 Dihedral C3 C10 C7 C6 -2.94964
66 Dihedral C3 C10 C7 O8 176.78399
67 Dihedral C3 C10 N11 O12 17.06297
68 Dihedral C3 C10 N11 O13 -161.32032
69 Dihedral C4 C3 C10 C7 3.25211
70 Dihedral C4 C3 C10 N11 -174.95132
71 Dihedral C4 C5 C6 C7 0.16507
72 Dihedral C4 C5 C6 N14 -179.66914
73 Dihedral C5 C4 C3 C10 -1.74385
74 Dihedral C5 C6 C7 O8 -178.46295
75 Dihedral C5 C6 C7 C10 1.25829
76 Dihedral C5 C6 N14 O15 8.49412
77 Dihedral C5 C6 N14 O16 -171.10310
78 Dihedral C6 C5 C4 H20 179.26835
79 Dihedral C6 C7 C10 N11 175.30740
80 Dihedral C7 C6 C5 H21 179.91877
81 Dihedral C7 C6 N14 O15 -171.33970
82 Dihedral C7 C6 N14 O16 9.06309
83 Dihedral C7 C10 N11 O12 -161.18707
84 Dihedral C7 C10 N11 O13 20.42963
85 Dihedral O8 C7 C6 N14 1.36311
86 Dihedral O8 C7 C10 N11 -4.95897
87 Dihedral H9 O13 N11 C10 -19.03834
88 Dihedral H9 O13 N11 O12 162.41803
89 Dihedral C10 C3 C4 H20 179.01878
90 Dihedral C10 C7 C6 N14 -178.91564
91 Dihedral N14 C6 C5 H21 0.08456
92 Dihedral H20 C4 C5 H21 -0.47883
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80418
iupac = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O doublet radical anion
mformula = C7H6N2O6
InChI = InChI=1S/C7H6N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,13H,1H3
smiles = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O
esmiles = COC1=CC=C(C(=O)[C]1N(O)[O])N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} mult{2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 67.98 eV ---- ---- 68.01 eV
---- ---- ---- ----
----------
-- -- -- - -- -- -- -
- - - - -- -- -- -- -
---------- ----------
- - - - -- - - - - --
--- -- --- --- -- ---
-- -- -- - -- -- -- -
--- -- --- --- -- ---
---- ---- ---- ----
6 - - - - 6 - - - -
-- -- -- - -- -- -- -
8 - - - - 8 - - - -
8 - - - - 9 - - - -
8 - - - - 7 - - - -
9 - - - - 9 - - - -
9 - - - - 9 - - - -
10 - - - - 10 - - - -
11 - - - - 11 - - - -
6 - - - - 6 - - - -
7 - - - - 7 - - - -
- - - - -- - - - - --
10 - - - - 11 - - - -
6 - - - - 6 - - - -
12 - - - - 11 - - - -
8 - - - - 8 - - - -
9 - - - - 9 - - - -
10 - - - - 10 - - - -
17 - - - - 17 - - - -
13 - - - - 13 - - - -
18 - - - - 19 - - - -
12 - - - - 11 - - - -
- - - - -- - - - - --
----------LUMO= -2.68 eV ---- ----LUMO= -2.67 eV
HOMO= -4.80 eV++++++++++
++++ ++++ HOMO= -6.41 eV++++ ++++
7 + + + + 7 + + + +
6 + + + + 6 + + + +
++ ++ ++ + + + + + ++
7 + + + + 6 + + + +
++++ ++++ ++++ ++++
++++ ++++ ++++ ++++
++++ ++++ ++++ ++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
+++ ++ +++ +++ ++ +++
++++++++++ ++++++++++
-33.43 eV++++++++++ -33.43 eV++++++++++
spin eig occ ---------------------------- alpha -33.43 1.00 alpha -32.08 1.00 alpha -29.68 1.00 alpha -28.79 1.00 alpha -28.58 1.00 alpha -27.78 1.00 alpha -24.03 1.00 alpha -22.90 1.00 alpha -21.60 1.00 alpha -20.21 1.00 alpha -19.16 1.00 alpha -18.45 1.00 alpha -17.42 1.00 alpha -16.29 1.00 alpha -15.62 1.00 alpha -14.92 1.00 alpha -14.75 1.00 alpha -14.65 1.00 alpha -14.59 1.00 alpha -14.15 1.00 alpha -13.93 1.00 alpha -13.48 1.00 alpha -13.10 1.00 alpha -12.77 1.00 alpha -12.32 1.00 alpha -11.63 1.00 alpha -11.59 1.00 alpha -11.28 1.00 alpha -10.86 1.00 alpha -10.26 1.00 alpha -9.75 1.00 alpha -9.34 1.00 alpha -9.10 1.00 alpha -9.05 1.00 alpha -8.77 1.00 alpha -8.34 1.00 alpha -8.18 1.00 alpha -7.61 1.00 alpha -7.47 1.00 alpha -6.52 1.00 alpha -4.80 1.00 alpha -2.68 0.00 alpha -0.30 0.00 alpha -0.15 0.00 alpha 0.16 0.00 alpha 0.20 0.00 alpha 0.32 0.00 alpha 0.77 0.00 alpha 0.91 0.00 alpha 0.95 0.00 alpha 1.05 0.00 alpha 1.75 0.00 alpha 1.84 0.00 alpha 1.89 0.00 alpha 1.95 0.00 alpha 2.04 0.00 alpha 2.23 0.00 alpha 2.63 0.00 alpha 2.78 0.00 alpha 2.93 0.00 alpha 2.96 0.00 alpha 3.02 0.00 alpha 3.17 0.00 alpha 3.44 0.00 alpha 3.51 0.00 alpha 3.63 0.00 alpha 3.70 0.00 alpha 3.89 0.00 alpha 3.91 0.00 alpha 3.98 0.00 alpha 4.09 0.00 alpha 4.23 0.00 alpha 4.42 0.00 alpha 4.50 0.00 alpha 4.67 0.00 alpha 4.83 0.00 alpha 4.84 0.00 alpha 5.06 0.00 alpha 5.12 0.00 alpha 5.31 0.00 alpha 5.36 0.00 alpha 5.71 0.00 alpha 5.81 0.00 alpha 5.95 0.00 alpha 6.03 0.00 alpha 6.13 0.00 alpha 6.28 0.00 alpha 6.46 0.00 alpha 6.73 0.00 alpha 6.82 0.00 alpha 6.96 0.00 alpha 7.28 0.00 alpha 7.38 0.00 alpha 7.44 0.00 alpha 7.46 0.00 alpha 7.61 0.00 alpha 7.80 0.00 alpha 7.90 0.00 alpha 7.98 0.00 alpha 8.10 0.00 alpha 8.21 0.00 alpha 8.42 0.00 alpha 8.52 0.00 alpha 8.63 0.00 alpha 8.84 0.00 alpha 8.90 0.00 alpha 8.98 0.00 alpha 9.17 0.00 alpha 9.43 0.00 alpha 9.56 0.00 alpha 9.60 0.00 alpha 9.80 0.00 alpha 9.92 0.00 alpha 10.36 0.00 alpha 10.42 0.00 alpha 10.70 0.00 alpha 10.98 0.00 alpha 11.14 0.00 alpha 11.39 0.00 alpha 11.75 0.00 alpha 12.16 0.00 alpha 12.20 0.00 alpha 12.23 0.00 alpha 12.60 0.00 alpha 12.81 0.00 alpha 13.06 0.00 alpha 13.22 0.00 alpha 13.40 0.00 alpha 13.57 0.00 alpha 14.16 0.00 alpha 14.35 0.00 alpha 14.71 0.00 alpha 15.17 0.00 alpha 15.17 0.00 alpha 15.44 0.00 alpha 15.61 0.00 alpha 15.88 0.00 alpha 15.96 0.00 alpha 16.03 0.00 alpha 16.13 0.00 alpha 16.50 0.00 alpha 16.70 0.00 alpha 16.87 0.00 alpha 16.92 0.00 alpha 17.02 0.00 alpha 17.29 0.00 alpha 17.58 0.00 alpha 18.05 0.00 alpha 18.42 0.00 alpha 18.70 0.00 alpha 18.90 0.00 alpha 19.33 0.00 alpha 19.39 0.00 alpha 19.78 0.00 alpha 20.03 0.00 alpha 20.20 0.00 alpha 20.25 0.00 alpha 20.54 0.00 alpha 20.75 0.00 alpha 21.07 0.00 alpha 21.35 0.00 alpha 21.39 0.00 alpha 21.70 0.00 alpha 22.13 0.00 alpha 22.72 0.00 alpha 22.96 0.00 alpha 23.40 0.00 alpha 23.58 0.00 alpha 23.74 0.00 alpha 24.17 0.00 alpha 24.54 0.00 alpha 24.75 0.00 alpha 25.21 0.00 alpha 25.34 0.00 alpha 25.65 0.00 alpha 25.90 0.00 alpha 26.11 0.00 alpha 26.94 0.00 alpha 27.10 0.00 alpha 27.48 0.00 alpha 27.77 0.00 alpha 27.95 0.00 alpha 28.42 0.00 alpha 28.45 0.00 alpha 28.85 0.00 alpha 28.89 0.00 alpha 28.97 0.00 alpha 29.13 0.00 alpha 29.35 0.00 alpha 29.45 0.00 alpha 29.54 0.00 alpha 29.81 0.00 alpha 29.96 0.00 alpha 30.08 0.00 alpha 30.44 0.00 alpha 30.61 0.00 alpha 30.75 0.00 alpha 30.99 0.00 alpha 31.12 0.00 alpha 31.41 0.00 alpha 31.59 0.00 alpha 31.90 0.00 alpha 32.32 0.00 alpha 32.39 0.00 alpha 32.50 0.00 alpha 32.91 0.00 alpha 33.02 0.00 alpha 33.19 0.00 alpha 33.54 0.00 alpha 33.63 0.00 alpha 33.91 0.00 alpha 34.07 0.00 alpha 34.30 0.00 alpha 34.66 0.00 alpha 34.91 0.00 alpha 35.18 0.00 alpha 35.26 0.00 alpha 35.74 0.00 alpha 35.90 0.00 alpha 36.33 0.00 alpha 36.37 0.00 alpha 36.65 0.00 alpha 36.80 0.00 alpha 37.01 0.00 alpha 37.38 0.00 alpha 37.60 0.00 alpha 37.98 0.00 alpha 38.04 0.00 alpha 38.44 0.00 alpha 38.94 0.00 alpha 38.94 0.00 alpha 39.27 0.00 alpha 39.49 0.00 alpha 39.63 0.00 alpha 39.84 0.00 alpha 40.26 0.00 alpha 40.73 0.00 alpha 40.89 0.00 alpha 41.34 0.00 alpha 41.50 0.00 alpha 41.55 0.00 alpha 41.98 0.00 alpha 42.05 0.00 alpha 42.51 0.00 alpha 42.89 0.00 alpha 43.06 0.00 alpha 43.51 0.00 alpha 44.38 0.00 alpha 45.02 0.00 alpha 45.21 0.00 alpha 45.36 0.00 alpha 45.45 0.00 alpha 46.21 0.00 alpha 46.78 0.00 alpha 47.80 0.00 alpha 48.44 0.00 alpha 49.22 0.00 alpha 49.72 0.00 alpha 50.72 0.00 alpha 51.15 0.00 alpha 51.42 0.00 alpha 52.25 0.00 alpha 53.22 0.00 alpha 53.55 0.00 alpha 54.02 0.00 alpha 54.94 0.00 alpha 55.06 0.00 alpha 55.47 0.00 alpha 55.91 0.00 alpha 56.33 0.00 alpha 56.83 0.00 alpha 58.81 0.00 alpha 59.64 0.00 alpha 59.94 0.00 alpha 60.25 0.00 alpha 60.73 0.00 alpha 61.52 0.00 alpha 61.98 0.00 alpha 62.18 0.00 alpha 62.81 0.00 alpha 65.48 0.00 alpha 65.91 0.00 alpha 67.75 0.00 alpha 67.98 0.00 beta -33.43 1.00 beta -31.67 1.00 beta -29.61 1.00 beta -28.73 1.00 beta -28.54 1.00 beta -27.60 1.00 beta -23.96 1.00 beta -22.78 1.00 beta -21.48 1.00 beta -20.13 1.00 beta -18.98 1.00 beta -18.38 1.00 beta -17.28 1.00 beta -16.24 1.00 beta -15.56 1.00 beta -14.85 1.00 beta -14.72 1.00 beta -14.63 1.00 beta -14.47 1.00 beta -13.96 1.00 beta -13.44 1.00 beta -13.18 1.00 beta -12.82 1.00 beta -12.62 1.00 beta -12.29 1.00 beta -11.61 1.00 beta -11.49 1.00 beta -11.08 1.00 beta -10.81 1.00 beta -10.10 1.00 beta -9.71 1.00 beta -9.05 1.00 beta -8.99 1.00 beta -8.72 1.00 beta -8.61 1.00 beta -8.34 1.00 beta -7.98 1.00 beta -7.57 1.00 beta -7.11 1.00 beta -6.41 1.00 beta -2.67 0.00 beta -2.11 0.00 beta -0.15 0.00 beta 0.04 0.00 beta 0.21 0.00 beta 0.32 0.00 beta 0.45 0.00 beta 0.80 0.00 beta 0.92 0.00 beta 0.96 0.00 beta 1.07 0.00 beta 1.76 0.00 beta 1.84 0.00 beta 1.90 0.00 beta 1.97 0.00 beta 2.07 0.00 beta 2.32 0.00 beta 2.72 0.00 beta 2.80 0.00 beta 2.96 0.00 beta 2.98 0.00 beta 3.08 0.00 beta 3.18 0.00 beta 3.48 0.00 beta 3.54 0.00 beta 3.68 0.00 beta 3.73 0.00 beta 3.91 0.00 beta 3.93 0.00 beta 4.01 0.00 beta 4.12 0.00 beta 4.24 0.00 beta 4.44 0.00 beta 4.57 0.00 beta 4.68 0.00 beta 4.84 0.00 beta 4.85 0.00 beta 5.07 0.00 beta 5.15 0.00 beta 5.34 0.00 beta 5.39 0.00 beta 5.74 0.00 beta 5.85 0.00 beta 6.00 0.00 beta 6.04 0.00 beta 6.14 0.00 beta 6.33 0.00 beta 6.48 0.00 beta 6.76 0.00 beta 6.83 0.00 beta 7.02 0.00 beta 7.30 0.00 beta 7.40 0.00 beta 7.47 0.00 beta 7.50 0.00 beta 7.64 0.00 beta 7.84 0.00 beta 7.95 0.00 beta 8.01 0.00 beta 8.16 0.00 beta 8.25 0.00 beta 8.44 0.00 beta 8.53 0.00 beta 8.64 0.00 beta 8.88 0.00 beta 8.92 0.00 beta 9.00 0.00 beta 9.20 0.00 beta 9.44 0.00 beta 9.58 0.00 beta 9.63 0.00 beta 9.82 0.00 beta 9.93 0.00 beta 10.40 0.00 beta 10.43 0.00 beta 10.70 0.00 beta 11.00 0.00 beta 11.16 0.00 beta 11.42 0.00 beta 11.78 0.00 beta 12.20 0.00 beta 12.21 0.00 beta 12.27 0.00 beta 12.64 0.00 beta 12.85 0.00 beta 13.09 0.00 beta 13.26 0.00 beta 13.44 0.00 beta 13.59 0.00 beta 14.21 0.00 beta 14.37 0.00 beta 14.78 0.00 beta 15.18 0.00 beta 15.20 0.00 beta 15.46 0.00 beta 15.63 0.00 beta 15.91 0.00 beta 15.97 0.00 beta 16.07 0.00 beta 16.17 0.00 beta 16.53 0.00 beta 16.71 0.00 beta 16.90 0.00 beta 16.94 0.00 beta 17.03 0.00 beta 17.38 0.00 beta 17.59 0.00 beta 18.08 0.00 beta 18.44 0.00 beta 18.72 0.00 beta 18.91 0.00 beta 19.40 0.00 beta 19.42 0.00 beta 19.79 0.00 beta 20.06 0.00 beta 20.24 0.00 beta 20.28 0.00 beta 20.57 0.00 beta 20.77 0.00 beta 21.12 0.00 beta 21.39 0.00 beta 21.42 0.00 beta 21.75 0.00 beta 22.28 0.00 beta 22.77 0.00 beta 22.99 0.00 beta 23.44 0.00 beta 23.62 0.00 beta 23.98 0.00 beta 24.22 0.00 beta 24.57 0.00 beta 24.90 0.00 beta 25.25 0.00 beta 25.37 0.00 beta 25.68 0.00 beta 25.95 0.00 beta 26.13 0.00 beta 26.97 0.00 beta 27.12 0.00 beta 27.54 0.00 beta 27.83 0.00 beta 27.98 0.00 beta 28.45 0.00 beta 28.53 0.00 beta 28.89 0.00 beta 28.94 0.00 beta 29.02 0.00 beta 29.15 0.00 beta 29.41 0.00 beta 29.50 0.00 beta 29.68 0.00 beta 29.87 0.00 beta 30.03 0.00 beta 30.20 0.00 beta 30.48 0.00 beta 30.67 0.00 beta 30.79 0.00 beta 31.08 0.00 beta 31.18 0.00 beta 31.46 0.00 beta 31.66 0.00 beta 31.94 0.00 beta 32.36 0.00 beta 32.44 0.00 beta 32.55 0.00 beta 32.96 0.00 beta 33.09 0.00 beta 33.29 0.00 beta 33.56 0.00 beta 33.67 0.00 beta 33.94 0.00 beta 34.12 0.00 beta 34.35 0.00 beta 34.71 0.00 beta 34.95 0.00 beta 35.23 0.00 beta 35.31 0.00 beta 35.78 0.00 beta 35.91 0.00 beta 36.35 0.00 beta 36.39 0.00 beta 36.68 0.00 beta 36.83 0.00 beta 37.04 0.00 beta 37.42 0.00 beta 37.64 0.00 beta 37.99 0.00 beta 38.09 0.00 beta 38.49 0.00 beta 38.95 0.00 beta 39.01 0.00 beta 39.30 0.00 beta 39.53 0.00 beta 39.67 0.00 beta 39.90 0.00 beta 40.30 0.00 beta 40.76 0.00 beta 40.95 0.00 beta 41.35 0.00 beta 41.56 0.00 beta 41.59 0.00 beta 42.00 0.00 beta 42.11 0.00 beta 42.59 0.00 beta 42.93 0.00 beta 43.12 0.00 beta 43.57 0.00 beta 44.42 0.00 beta 45.05 0.00 beta 45.30 0.00 beta 45.38 0.00 beta 45.55 0.00 beta 46.23 0.00 beta 46.93 0.00 beta 47.86 0.00 beta 48.50 0.00 beta 49.31 0.00 beta 49.76 0.00 beta 50.78 0.00 beta 51.26 0.00 beta 51.49 0.00 beta 52.34 0.00 beta 53.30 0.00 beta 53.64 0.00 beta 54.11 0.00 beta 55.04 0.00 beta 55.16 0.00 beta 55.52 0.00 beta 56.00 0.00 beta 56.41 0.00 beta 56.92 0.00 beta 58.90 0.00 beta 59.83 0.00 beta 60.20 0.00 beta 60.32 0.00 beta 60.79 0.00 beta 61.57 0.00 beta 62.01 0.00 beta 62.26 0.00 beta 62.87 0.00 beta 65.57 0.00 beta 66.00 0.00 beta 67.79 0.00 beta 68.01 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 0 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 56.99 16.99 57.00 50.00 56.54 16.54 57.00 100.00 55.75 15.75 57.00 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 = 86.378 kcal/mol ( 0.137652) vibrational contribution to enthalpy correction = 92.817 kcal/mol ( 0.147914) vibrational contribution to Entropy = 41.224 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 = 0.147917 kcal/mol ( 92.819 kcal/mol)
- model vibrational DOS enthalpy correction = 0.147929 kcal/mol ( 92.827 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.386 cal/mol-k)
- model vibrational DOS Entropy = 0.000066 ( 41.410 cal/mol-k)
- original gas Energy = -831.335167 (-521670.689 kcal/mol)
- original gas Enthalpy = -831.183478 (-521575.503 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.183474 (-521575.501 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -831.183463 (-521575.493 kcal/mol, delta= 0.010)
- original gas Entropy = 0.000184 ( 115.277 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.439 cal/mol-k,delta= 0.162)
- model DOS gas Entropy = 0.000184 ( 115.463 cal/mol-k,delta= 0.186)
- original gas Free Energy = -831.238250 (-521609.873 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.238323 (-521609.919 kcal/mol, delta= -0.046)
- model DOS gas Free Energy = -831.238323 (-521609.919 kcal/mol, delta= -0.046)
- original sol Free Energy = -831.331022 (-521668.088 kcal/mol)
- unadjusted DOS sol Free Energy = -831.331095 (-521668.134 kcal/mol)
- model DOS sol Free Energy = -831.331095 (-521668.134 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.147626 kcal/mol ( 92.637 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148139 kcal/mol ( 92.959 kcal/mol)
- vibrational DOS Entropy = 0.000067 ( 41.828 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.877 cal/mol-k)
- original gas Energy = -831.335167 (-521670.689 kcal/mol)
- original gas Enthalpy = -831.183478 (-521575.503 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.183766 (-521575.683 kcal/mol, delta= -0.180)
- model DOS gas Enthalpy = -831.183253 (-521575.362 kcal/mol, delta= 0.141)
- original gas Entropy = 0.000184 ( 115.277 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000185 ( 115.881 cal/mol-k,delta= 0.604)
- model DOS gas Entropy = 0.000186 ( 116.930 cal/mol-k,delta= 1.653)
- original gas Free Energy = -831.238250 (-521609.873 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.238825 (-521610.233 kcal/mol, delta= -0.361)
- model DOS gas Free Energy = -831.238810 (-521610.224 kcal/mol, delta= -0.351)
- original sol Free Energy = -831.331022 (-521668.088 kcal/mol)
- unadjusted DOS sol Free Energy = -831.331596 (-521668.449 kcal/mol)
- model DOS sol Free Energy = -831.331582 (-521668.439 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.147150 kcal/mol ( 92.338 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148552 kcal/mol ( 93.218 kcal/mol)
- vibrational DOS Entropy = 0.000061 ( 38.529 cal/mol-k)
- model vibrational DOS Entropy = 0.000066 ( 41.204 cal/mol-k)
- original gas Energy = -831.335167 (-521670.689 kcal/mol)
- original gas Enthalpy = -831.183478 (-521575.503 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.184242 (-521575.982 kcal/mol, delta= -0.479)
- model DOS gas Enthalpy = -831.182840 (-521575.103 kcal/mol, delta= 0.400)
- original gas Entropy = 0.000184 ( 115.277 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000179 ( 112.583 cal/mol-k,delta= -2.694)
- model DOS gas Entropy = 0.000184 ( 115.257 cal/mol-k,delta= -0.020)
- original gas Free Energy = -831.238250 (-521609.873 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.237733 (-521609.549 kcal/mol, delta= 0.324)
- model DOS gas Free Energy = -831.237602 (-521609.466 kcal/mol, delta= 0.406)
- original sol Free Energy = -831.331022 (-521668.088 kcal/mol)
- unadjusted DOS sol Free Energy = -831.330505 (-521667.764 kcal/mol)
- model DOS sol Free Energy = -831.330374 (-521667.682 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.379
2 -0.000 0.369
3 0.000 0.268
4 0.000 0.887
5 0.000 0.265
6 0.000 0.203
7 39.740 0.108
8 59.410 0.295
9 72.290 0.249
10 86.340 0.111
11 107.640 0.779
12 202.700 0.417
13 211.800 0.381
14 245.920 0.347
15 254.000 0.181
16 308.130 0.795
17 323.120 0.171
18 339.880 0.845
19 360.980 0.428
20 381.390 1.432
21 414.750 1.921
22 468.760 0.692
23 490.890 2.675
24 526.660 0.781
25 586.520 0.196
26 626.380 1.564
27 631.430 3.133
28 681.070 0.440
29 727.880 2.915
30 739.490 7.706
31 754.620 0.949
32 792.650 3.809
33 804.570 0.306
34 906.610 7.714
35 919.390 0.492
36 982.170 2.653
37 1020.870 11.340
38 1036.250 8.099
39 1137.080 30.352
40 1169.330 0.157
41 1174.430 26.251
42 1187.600 4.802
43 1220.800 5.340
44 1254.020 21.550
45 1290.060 132.855
46 1307.040 23.362
47 1355.220 10.368
48 1428.470 19.965
49 1435.150 5.456
50 1467.750 9.843
51 1481.470 6.355
52 1496.800 1.731
53 1505.340 59.903
54 1511.710 16.892
55 1558.130 29.859
56 1597.490 22.944
57 1726.580 23.166
58 2441.700 74.885
59 2996.010 12.494
60 3035.790 8.409
61 3111.060 8.540
62 3216.570 2.159
63 3241.270 6.066
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ALZKVKDCUHTROC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19325 0.000 0.000 0.000 0.000 0.000 AB + CD --> AD + BC "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
19324 0.000 0.000 0.000 0.000 0.000 AB + CD --> AD + BC "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
19323 0.000 0.000 0.000 0.000 0.000 AB + CD --> AD + BC "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
19322 0.000 0.000 0.000 0.000 0.000 AB + CD --> AD + BC "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
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.