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)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 75948
Use id=% instead of esmiles to print other entries.
mformula = C6H5N2O6
iupac = O=N(=O)C1=C[CH]C(=C([C@H]1O)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 = 75948
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-662318-2022-8-5-7:47:8 (download)
lumo-restricted.cube-662318-2022-8-5-7:47:8 (download)
mo_orbital_tifany-167578.out00-852367-2022-8-7-20:59:44 (download)
image_resset: api/image_reset/75948
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 9787.200000 seconds (0 days 2 hours 43 minutes 7 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75948
iupac = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O anion
mformula = C6H5N2O6
inchi = InChI=1S/C6H5N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,6,9-10H/t6-/m0/s1
inchikey = DZEBBVDMCJNUSC-LURJTMIESA-N
esmiles = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -791.767195 Hartrees
enthalpy correct.= 0.138369 Hartrees
entropy = 106.072 cal/mol-K
solvation energy = -61.626 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.564 kcal/mol
Honig cavity dispersion = 8.522 kcal/mol
ASA solvent accesible surface area = 340.898 Angstrom2
ASA solvent accesible volume = 325.259 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.24059
2 Stretch N2 O3 1.23373
3 Stretch N2 C4 1.40490
4 Stretch C4 C5 1.37079
5 Stretch C4 C13 1.48759
6 Stretch C5 C6 1.38771
7 Stretch C5 H15 1.08203
8 Stretch C6 C7 1.40251
9 Stretch C6 H16 1.08445
10 Stretch C7 O8 1.35257
11 Stretch C7 C9 1.39012
12 Stretch O8 H17 0.95991
13 Stretch C9 N10 1.39598
14 Stretch C9 C13 1.50275
15 Stretch N10 O11 1.24893
16 Stretch N10 O12 1.23221
17 Stretch C13 O14 1.44022
18 Stretch C13 H18 1.09212
19 Stretch O14 H19 0.96277
20 Bend O1 N2 O3 122.11203
21 Bend O1 N2 C4 119.48194
22 Bend O3 N2 C4 118.40108
23 Bend N2 C4 C5 119.38196
24 Bend N2 C4 C13 118.44678
25 Bend C5 C4 C13 122.16647
26 Bend C4 C5 C6 121.43690
27 Bend C4 C5 H15 117.89872
28 Bend C6 C5 H15 120.63524
29 Bend C5 C6 C7 120.07196
30 Bend C5 C6 H16 120.64828
31 Bend C7 C6 H16 119.15243
32 Bend C6 C7 O8 118.49092
33 Bend C6 C7 C9 120.11685
34 Bend O8 C7 C9 121.39181
35 Bend C7 O8 H17 106.55471
36 Bend C7 C9 N10 122.99367
37 Bend C7 C9 C13 121.72913
38 Bend N10 C9 C13 114.91822
39 Bend C9 N10 O11 116.95919
40 Bend C9 N10 O12 121.42920
41 Bend O11 N10 O12 121.61139
42 Bend C4 C13 C9 110.82038
43 Bend C4 C13 O14 109.15621
44 Bend C4 C13 H18 109.43846
45 Bend C9 C13 O14 111.07268
46 Bend C9 C13 H18 108.91513
47 Bend O14 C13 H18 107.36203
48 Bend C13 O14 H19 103.76508
49 Dihedral O1 N2 C4 C5 -3.15993
50 Dihedral O1 N2 C4 C13 176.06114
51 Dihedral N2 C4 C5 C6 -173.02653
52 Dihedral N2 C4 C5 H15 5.02163
53 Dihedral N2 C4 C13 C9 160.91594
54 Dihedral N2 C4 C13 O14 -76.44678
55 Dihedral N2 C4 C13 H18 40.78488
56 Dihedral O3 N2 C4 C5 176.04754
57 Dihedral O3 N2 C4 C13 -4.73139
58 Dihedral C4 C5 C6 C7 5.91444
59 Dihedral C4 C5 C6 H16 -178.22232
60 Dihedral C4 C13 C9 C7 20.71102
61 Dihedral C4 C13 C9 N10 -165.97385
62 Dihedral C4 C13 O14 H19 169.82274
63 Dihedral C5 C4 C13 C9 -19.88587
64 Dihedral C5 C4 C13 O14 102.75141
65 Dihedral C5 C4 C13 H18 -140.01693
66 Dihedral C5 C6 C7 O8 175.30576
67 Dihedral C5 C6 C7 C9 -4.92668
68 Dihedral C6 C5 C4 C13 7.78254
69 Dihedral C6 C7 O8 H17 0.70715
70 Dihedral C6 C7 C9 N10 177.71569
71 Dihedral C6 C7 C9 C13 -9.51538
72 Dihedral C7 C6 C5 H15 -172.08073
73 Dihedral C7 C9 N10 O11 167.12722
74 Dihedral C7 C9 N10 O12 -13.03970
75 Dihedral C7 C9 C13 O14 -100.80631
76 Dihedral C7 C9 C13 H18 141.15371
77 Dihedral O8 C7 C6 H16 -0.61923
78 Dihedral O8 C7 C9 N10 -2.52364
79 Dihedral O8 C7 C9 C13 170.24529
80 Dihedral C9 C7 C6 H16 179.14833
81 Dihedral C9 C7 O8 H17 -179.05730
82 Dihedral C9 C13 O14 H19 -67.69123
83 Dihedral N10 C9 C13 O14 72.50882
84 Dihedral N10 C9 C13 H18 -45.53116
85 Dihedral O11 N10 C9 C13 -6.09332
86 Dihedral O12 N10 C9 C13 173.73976
87 Dihedral C13 C4 C5 H15 -174.16930
88 Dihedral H15 C5 C6 H16 3.78251
89 Dihedral H18 C13 O14 H19 51.28553
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75948
iupac = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O anion
mformula = C6H5N2O6
InChI = InChI=1S/C6H5N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,6,9-10H/t6-/m0/s1
smiles = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O
esmiles = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 66.97 eV
--- -- ---
---- ----
--- -- ---
---- ----
--- -- ---
-- -- -- -
--- -- ---
6 - - - -
--- -- ---
7 - - - -
- - - - --
--- -- ---
6 - - - -
7 - - - -
6 - - - -
6 - - - -
10 - - - -
10 - - - -
6 - - - -
-- -- -- -
9 - - - -
6 - - - -
6 - - - -
7 - - - -
9 - - - -
- - - - --
9 - - - -
15 - - - -
12 - - - -
14 - - - -
14 - - - -
8 - - - -
----------
---------- LUMO= -2.58 eV
HOMO= -5.87 eV ++++++++++
++++ ++++
8 + + + +
++ ++ ++ +
++ ++ ++ +
6 + + + +
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-34.10 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.10 2.00 restricted -34.05 2.00 restricted -30.49 2.00 restricted -29.25 2.00 restricted -29.12 2.00 restricted -28.82 2.00 restricted -24.64 2.00 restricted -23.35 2.00 restricted -22.09 2.00 restricted -19.89 2.00 restricted -19.62 2.00 restricted -17.90 2.00 restricted -16.58 2.00 restricted -16.06 2.00 restricted -15.78 2.00 restricted -15.17 2.00 restricted -14.94 2.00 restricted -14.87 2.00 restricted -14.53 2.00 restricted -14.49 2.00 restricted -14.25 2.00 restricted -13.66 2.00 restricted -12.79 2.00 restricted -12.41 2.00 restricted -12.02 2.00 restricted -11.47 2.00 restricted -10.96 2.00 restricted -10.34 2.00 restricted -9.43 2.00 restricted -9.06 2.00 restricted -9.04 2.00 restricted -8.93 2.00 restricted -8.90 2.00 restricted -8.48 2.00 restricted -8.35 2.00 restricted -8.23 2.00 restricted -7.44 2.00 restricted -5.87 2.00 restricted -2.58 0.00 restricted -1.39 0.00 restricted 0.08 0.00 restricted 0.46 0.00 restricted 0.63 0.00 restricted 0.88 0.00 restricted 1.01 0.00 restricted 1.32 0.00 restricted 1.46 0.00 restricted 1.68 0.00 restricted 2.04 0.00 restricted 2.14 0.00 restricted 2.41 0.00 restricted 2.49 0.00 restricted 2.68 0.00 restricted 2.97 0.00 restricted 3.12 0.00 restricted 3.22 0.00 restricted 3.35 0.00 restricted 3.37 0.00 restricted 3.56 0.00 restricted 3.62 0.00 restricted 3.81 0.00 restricted 3.91 0.00 restricted 4.08 0.00 restricted 4.26 0.00 restricted 4.49 0.00 restricted 4.59 0.00 restricted 4.81 0.00 restricted 4.81 0.00 restricted 5.17 0.00 restricted 5.32 0.00 restricted 5.45 0.00 restricted 5.59 0.00 restricted 5.69 0.00 restricted 5.85 0.00 restricted 5.98 0.00 restricted 6.07 0.00 restricted 6.30 0.00 restricted 6.55 0.00 restricted 6.65 0.00 restricted 6.85 0.00 restricted 7.02 0.00 restricted 7.18 0.00 restricted 7.34 0.00 restricted 7.48 0.00 restricted 7.57 0.00 restricted 7.73 0.00 restricted 7.91 0.00 restricted 8.04 0.00 restricted 8.21 0.00 restricted 8.29 0.00 restricted 8.31 0.00 restricted 8.54 0.00 restricted 8.74 0.00 restricted 8.86 0.00 restricted 8.98 0.00 restricted 9.14 0.00 restricted 9.20 0.00 restricted 9.48 0.00 restricted 9.54 0.00 restricted 9.64 0.00 restricted 9.74 0.00 restricted 9.98 0.00 restricted 10.18 0.00 restricted 10.26 0.00 restricted 10.69 0.00 restricted 10.90 0.00 restricted 11.18 0.00 restricted 11.31 0.00 restricted 11.34 0.00 restricted 11.48 0.00 restricted 11.99 0.00 restricted 12.22 0.00 restricted 12.77 0.00 restricted 13.55 0.00 restricted 13.74 0.00 restricted 14.02 0.00 restricted 14.30 0.00 restricted 14.60 0.00 restricted 14.92 0.00 restricted 15.08 0.00 restricted 15.38 0.00 restricted 15.53 0.00 restricted 15.67 0.00 restricted 15.86 0.00 restricted 16.28 0.00 restricted 16.32 0.00 restricted 16.86 0.00 restricted 17.12 0.00 restricted 17.22 0.00 restricted 17.63 0.00 restricted 17.99 0.00 restricted 18.07 0.00 restricted 18.50 0.00 restricted 18.61 0.00 restricted 18.92 0.00 restricted 19.14 0.00 restricted 19.62 0.00 restricted 20.28 0.00 restricted 20.42 0.00 restricted 20.71 0.00 restricted 21.10 0.00 restricted 21.44 0.00 restricted 21.83 0.00 restricted 22.08 0.00 restricted 22.25 0.00 restricted 22.86 0.00 restricted 22.89 0.00 restricted 23.16 0.00 restricted 23.61 0.00 restricted 23.78 0.00 restricted 23.83 0.00 restricted 24.05 0.00 restricted 24.11 0.00 restricted 24.56 0.00 restricted 25.11 0.00 restricted 25.41 0.00 restricted 25.91 0.00 restricted 26.23 0.00 restricted 26.87 0.00 restricted 27.12 0.00 restricted 27.51 0.00 restricted 27.75 0.00 restricted 27.96 0.00 restricted 28.60 0.00 restricted 28.92 0.00 restricted 29.25 0.00 restricted 29.46 0.00 restricted 29.57 0.00 restricted 29.70 0.00 restricted 29.94 0.00 restricted 30.11 0.00 restricted 30.33 0.00 restricted 30.42 0.00 restricted 30.69 0.00 restricted 31.12 0.00 restricted 31.22 0.00 restricted 31.29 0.00 restricted 31.68 0.00 restricted 31.79 0.00 restricted 31.93 0.00 restricted 32.24 0.00 restricted 32.34 0.00 restricted 32.56 0.00 restricted 32.93 0.00 restricted 33.15 0.00 restricted 33.56 0.00 restricted 34.03 0.00 restricted 34.07 0.00 restricted 34.30 0.00 restricted 34.70 0.00 restricted 35.06 0.00 restricted 35.41 0.00 restricted 35.60 0.00 restricted 36.13 0.00 restricted 36.72 0.00 restricted 37.03 0.00 restricted 37.20 0.00 restricted 37.44 0.00 restricted 37.78 0.00 restricted 37.91 0.00 restricted 38.36 0.00 restricted 38.54 0.00 restricted 38.68 0.00 restricted 39.21 0.00 restricted 39.77 0.00 restricted 40.08 0.00 restricted 40.85 0.00 restricted 41.03 0.00 restricted 41.18 0.00 restricted 42.15 0.00 restricted 42.51 0.00 restricted 42.86 0.00 restricted 43.51 0.00 restricted 43.60 0.00 restricted 44.10 0.00 restricted 44.69 0.00 restricted 45.03 0.00 restricted 45.35 0.00 restricted 45.58 0.00 restricted 45.86 0.00 restricted 46.28 0.00 restricted 46.87 0.00 restricted 46.93 0.00 restricted 47.36 0.00 restricted 47.61 0.00 restricted 48.39 0.00 restricted 48.92 0.00 restricted 49.51 0.00 restricted 49.86 0.00 restricted 50.61 0.00 restricted 50.83 0.00 restricted 50.84 0.00 restricted 51.46 0.00 restricted 52.19 0.00 restricted 52.66 0.00 restricted 53.16 0.00 restricted 53.82 0.00 restricted 54.58 0.00 restricted 55.09 0.00 restricted 55.32 0.00 restricted 55.79 0.00 restricted 55.99 0.00 restricted 57.41 0.00 restricted 57.73 0.00 restricted 59.12 0.00 restricted 59.78 0.00 restricted 60.86 0.00 restricted 61.64 0.00 restricted 63.06 0.00 restricted 63.77 0.00 restricted 64.57 0.00 restricted 65.73 0.00 restricted 65.91 0.00 restricted 66.97 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 51.00 15.00 51.00 50.00 50.88 14.88 51.00 100.00 50.28 14.28 51.00 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 = 78.955 kcal/mol ( 0.125822) vibrational contribution to enthalpy correction = 84.459 kcal/mol ( 0.134594) vibrational contribution to Entropy = 32.819 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 = 0.134597 kcal/mol ( 84.461 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134597 kcal/mol ( 84.461 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.884 cal/mol-k)
- model vibrational DOS Entropy = 0.000052 ( 32.884 cal/mol-k)
- original gas Energy = -791.767195 (-496841.412 kcal/mol)
- original gas Enthalpy = -791.628826 (-496754.584 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -791.628823 (-496754.582 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -791.628822 (-496754.582 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000169 ( 106.072 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000169 ( 106.137 cal/mol-k,delta= 0.065)
- model DOS gas Entropy = 0.000169 ( 106.138 cal/mol-k,delta= 0.066)
- original gas Free Energy = -791.679224 (-496786.210 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -791.679252 (-496786.227 kcal/mol, delta= -0.017)
- model DOS gas Free Energy = -791.679252 (-496786.227 kcal/mol, delta= -0.017)
- original sol Free Energy = -791.777431 (-496847.835 kcal/mol)
- unadjusted DOS sol Free Energy = -791.777458 (-496847.853 kcal/mol)
- model DOS sol Free Energy = -791.777458 (-496847.852 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.134576 kcal/mol ( 84.448 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134715 kcal/mol ( 84.535 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.209 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.459 cal/mol-k)
- original gas Energy = -791.767195 (-496841.412 kcal/mol)
- original gas Enthalpy = -791.628826 (-496754.584 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -791.628844 (-496754.595 kcal/mol, delta= -0.011)
- model DOS gas Enthalpy = -791.628704 (-496754.508 kcal/mol, delta= 0.076)
- original gas Entropy = 0.000169 ( 106.072 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000171 ( 107.462 cal/mol-k,delta= 1.390)
- model DOS gas Entropy = 0.000172 ( 107.713 cal/mol-k,delta= 1.641)
- original gas Free Energy = -791.679224 (-496786.210 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -791.679902 (-496786.635 kcal/mol, delta= -0.426)
- model DOS gas Free Energy = -791.679882 (-496786.622 kcal/mol, delta= -0.413)
- original sol Free Energy = -791.777431 (-496847.835 kcal/mol)
- unadjusted DOS sol Free Energy = -791.778109 (-496848.261 kcal/mol)
- model DOS sol Free Energy = -791.778089 (-496848.248 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.134271 kcal/mol ( 84.256 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135094 kcal/mol ( 84.773 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 33.551 cal/mol-k)
- model vibrational DOS Entropy = 0.000056 ( 35.019 cal/mol-k)
- original gas Energy = -791.767195 (-496841.412 kcal/mol)
- original gas Enthalpy = -791.628826 (-496754.584 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -791.629149 (-496754.787 kcal/mol, delta= -0.203)
- model DOS gas Enthalpy = -791.628326 (-496754.271 kcal/mol, delta= 0.314)
- original gas Entropy = 0.000169 ( 106.072 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000170 ( 106.804 cal/mol-k,delta= 0.732)
- model DOS gas Entropy = 0.000173 ( 108.272 cal/mol-k,delta= 2.200)
- original gas Free Energy = -791.679224 (-496786.210 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -791.679895 (-496786.631 kcal/mol, delta= -0.421)
- model DOS gas Free Energy = -791.679770 (-496786.552 kcal/mol, delta= -0.342)
- original sol Free Energy = -791.777431 (-496847.835 kcal/mol)
- unadjusted DOS sol Free Energy = -791.778102 (-496848.256 kcal/mol)
- model DOS sol Free Energy = -791.777976 (-496848.177 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.110
2 -0.000 0.140
3 -0.000 0.070
4 0.000 0.338
5 0.000 0.599
6 0.000 0.081
7 68.930 0.548
8 102.600 0.045
9 109.480 0.108
10 126.880 0.379
11 175.450 0.339
12 190.800 0.265
13 216.410 0.514
14 282.040 0.299
15 340.720 0.793
16 345.440 0.007
17 387.460 2.213
18 414.240 3.323
19 435.420 1.982
20 476.360 5.929
21 479.930 0.896
22 528.770 0.809
23 560.230 2.375
24 624.980 0.438
25 636.870 1.905
26 689.830 3.267
27 723.210 2.589
28 747.150 0.626
29 799.940 0.923
30 812.740 0.381
31 841.070 0.877
32 849.070 0.782
33 929.250 0.216
34 967.200 3.813
35 994.640 13.368
36 1083.520 10.641
37 1159.980 18.252
38 1165.770 2.403
39 1205.490 1.731
40 1257.910 15.768
41 1265.840 56.094
42 1294.860 209.344
43 1322.540 3.059
44 1364.190 3.178
45 1385.690 54.183
46 1421.810 12.001
47 1446.600 11.587
48 1519.660 19.315
49 1537.000 40.530
50 1560.030 22.612
51 1591.450 3.339
52 1669.970 23.595
53 3077.020 1.526
54 3175.810 0.160
55 3222.540 0.082
56 3814.590 1.622
57 3856.530 7.630
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DZEBBVDMCJNUSC-LURJTMIESA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
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xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
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printcsv: :printcsv
printeig: :printeig
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printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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