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 = COc1ccc(cc1N(O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 80168
Use id=% instead of esmiles to print other entries.
mformula = C7H8N2O5
iupac = COc1ccc(cc1N(O)O)N(=O)=O
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 = 80168
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-246737-2024-6-12-16:39:29 (download)
lumo-restricted.cube-246737-2024-6-12-16:39:29 (download)
dft-b3lyp-184616.cosmo.xyz-246737-2024-6-12-16:39:29 (download)
mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2 (download)
image_resset: api/image_reset/80168
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 2082.200000 seconds (0 days 0 hours 34 minutes 42 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80168
iupac = COc1ccc(cc1N(O)O)N(=O)=O
mformula = C7H8N2O5
inchi = InChI=1S/C7H8N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3
inchikey = CRJZDHWVBVLVPJ-UHFFFAOYSA-N
esmiles = COc1ccc(cc1N(O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -757.221928 Hartrees
enthalpy correct.= 0.173351 Hartrees
entropy = 111.118 cal/mol-K
solvation energy = -17.668 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.722 kcal/mol
Honig cavity dispersion = 9.308 kcal/mol
ASA solvent accesible surface area = 372.312 Angstrom2
ASA solvent accesible volume = 349.676 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 1.42590
2 Stretch C1 H15 1.08519
3 Stretch C1 H16 1.09094
4 Stretch C1 H17 1.09102
5 Stretch O2 C3 1.34644
6 Stretch C3 C4 1.39540
7 Stretch C3 C8 1.41723
8 Stretch C4 C5 1.38786
9 Stretch C4 H18 1.07778
10 Stretch C5 C6 1.38263
11 Stretch C5 H19 1.07805
12 Stretch C6 C7 1.39229
13 Stretch C6 N12 1.46465
14 Stretch C7 C8 1.38043
15 Stretch C7 H20 1.07604
16 Stretch C8 N9 1.43367
17 Stretch N9 O10 1.40154
18 Stretch N9 O11 1.42930
19 Stretch O10 H21 0.97287
20 Stretch O11 H22 0.96456
21 Stretch N12 O13 1.22716
22 Stretch N12 O14 1.22712
23 Bend O2 C1 H15 105.54930
24 Bend O2 C1 H16 111.11594
25 Bend O2 C1 H17 111.16305
26 Bend H15 C1 H16 109.49450
27 Bend H15 C1 H17 109.51167
28 Bend H16 C1 H17 109.90474
29 Bend C1 O2 C3 118.94027
30 Bend O2 C3 C4 124.03961
31 Bend O2 C3 C8 116.63356
32 Bend C4 C3 C8 119.31780
33 Bend C3 C4 C5 120.75242
34 Bend C3 C4 H18 120.19572
35 Bend C5 C4 H18 119.04703
36 Bend C4 C5 C6 118.97135
37 Bend C4 C5 H19 121.15866
38 Bend C6 C5 H19 119.86557
39 Bend C5 C6 C7 121.59931
40 Bend C5 C6 N12 119.48800
41 Bend C7 C6 N12 118.91241
42 Bend C6 C7 C8 119.63745
43 Bend C6 C7 H20 119.28594
44 Bend C8 C7 H20 121.05016
45 Bend C3 C8 C7 119.68263
46 Bend C3 C8 N9 117.59480
47 Bend C7 C8 N9 122.54345
48 Bend C8 N9 O10 112.44186
49 Bend C8 N9 O11 107.13494
50 Bend O10 N9 O11 107.05078
51 Bend N9 O10 H21 106.62335
52 Bend N9 O11 H22 103.14544
53 Bend C6 N12 O13 117.77687
54 Bend C6 N12 O14 117.80422
55 Bend O13 N12 O14 124.41869
56 Dihedral C1 O2 C3 C4 -0.72024
57 Dihedral C1 O2 C3 C8 178.17601
58 Dihedral O2 C3 C4 C5 177.48005
59 Dihedral O2 C3 C4 H18 -1.71332
60 Dihedral O2 C3 C8 C7 -176.56305
61 Dihedral O2 C3 C8 N9 -1.30254
62 Dihedral C3 O2 C1 H15 -178.92920
63 Dihedral C3 O2 C1 H16 62.46473
64 Dihedral C3 O2 C1 H17 -60.27772
65 Dihedral C3 C4 C5 C6 -0.14999
66 Dihedral C3 C4 C5 H19 -179.38433
67 Dihedral C3 C8 C7 C6 -1.84146
68 Dihedral C3 C8 C7 H20 176.27463
69 Dihedral C3 C8 N9 O10 -175.30126
70 Dihedral C3 C8 N9 O11 67.35555
71 Dihedral C4 C3 C8 C7 2.38798
72 Dihedral C4 C3 C8 N9 177.64849
73 Dihedral C4 C5 C6 C7 0.72398
74 Dihedral C4 C5 C6 N12 -179.08154
75 Dihedral C5 C4 C3 C8 -1.38838
76 Dihedral C5 C6 C7 C8 0.28752
77 Dihedral C5 C6 C7 H20 -177.86201
78 Dihedral C5 C6 N12 O13 -0.23935
79 Dihedral C5 C6 N12 O14 179.92283
80 Dihedral C6 C5 C4 H18 179.05252
81 Dihedral C6 C7 C8 N9 -176.85815
82 Dihedral C7 C6 C5 H19 179.96843
83 Dihedral C7 C6 N12 O13 179.94988
84 Dihedral C7 C6 N12 O14 0.11207
85 Dihedral C7 C8 N9 O10 -0.18614
86 Dihedral C7 C8 N9 O11 -117.52933
87 Dihedral C8 C3 C4 H18 179.41825
88 Dihedral C8 C7 C6 N12 -179.90588
89 Dihedral C8 N9 O10 H21 -69.64263
90 Dihedral C8 N9 O11 H22 -141.22892
91 Dihedral N9 C8 C7 H20 1.25795
92 Dihedral O10 N9 O11 H22 97.94717
93 Dihedral O11 N9 O10 H21 47.75055
94 Dihedral N12 C6 C5 H19 0.16292
95 Dihedral N12 C6 C7 H20 1.94459
96 Dihedral H18 C4 C5 H19 -0.18182
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80168
iupac = COc1ccc(cc1N(O)O)N(=O)=O
mformula = C7H8N2O5
InChI = InChI=1S/C7H8N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3
smiles = COc1ccc(cc1N(O)O)N(=O)=O
esmiles = COc1ccc(cc1N(O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.99 eV
--- -- ---
--- -- ---
--- -- ---
--- -- ---
---- ----
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
---- ----
- - - - --
-- -- -- -
8 - - - -
9 - - - -
7 - - - -
9 - - - -
10 - - - -
8 - - - -
11 - - - -
- - - - --
7 - - - -
7 - - - -
9 - - - -
9 - - - -
12 - - - -
8 - - - -
9 - - - -
11 - - - -
15 - - - -
13 - - - -
19 - - - -
11 - - - -
- - - - --
---------- LUMO= -3.02 eV
HOMO= -6.72 eV ++++ ++++
8 + + + +
++ ++ ++ +
6 + + + +
+ + + + ++
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++ ++++
++++++++++
-34.10 eV ++++++++++
spin eig occ ---------------------------- restricted -34.10 2.00 restricted -31.28 2.00 restricted -29.91 2.00 restricted -29.39 2.00 restricted -28.19 2.00 restricted -24.65 2.00 restricted -23.14 2.00 restricted -21.93 2.00 restricted -20.51 2.00 restricted -20.33 2.00 restricted -18.70 2.00 restricted -17.44 2.00 restricted -16.57 2.00 restricted -16.18 2.00 restricted -15.86 2.00 restricted -15.17 2.00 restricted -14.99 2.00 restricted -14.94 2.00 restricted -14.18 2.00 restricted -14.09 2.00 restricted -13.31 2.00 restricted -12.97 2.00 restricted -12.70 2.00 restricted -12.35 2.00 restricted -11.94 2.00 restricted -11.83 2.00 restricted -11.11 2.00 restricted -10.75 2.00 restricted -10.02 2.00 restricted -9.63 2.00 restricted -9.51 2.00 restricted -9.35 2.00 restricted -9.27 2.00 restricted -8.94 2.00 restricted -8.78 2.00 restricted -8.49 2.00 restricted -7.36 2.00 restricted -6.72 2.00 restricted -3.02 0.00 restricted -1.07 0.00 restricted -0.32 0.00 restricted -0.15 0.00 restricted 0.11 0.00 restricted 0.17 0.00 restricted 0.55 0.00 restricted 0.68 0.00 restricted 0.86 0.00 restricted 0.96 0.00 restricted 1.30 0.00 restricted 1.44 0.00 restricted 1.62 0.00 restricted 1.81 0.00 restricted 1.94 0.00 restricted 2.16 0.00 restricted 2.30 0.00 restricted 2.44 0.00 restricted 2.60 0.00 restricted 2.84 0.00 restricted 2.92 0.00 restricted 2.98 0.00 restricted 3.17 0.00 restricted 3.28 0.00 restricted 3.36 0.00 restricted 3.48 0.00 restricted 3.53 0.00 restricted 3.79 0.00 restricted 3.82 0.00 restricted 3.98 0.00 restricted 4.00 0.00 restricted 4.09 0.00 restricted 4.22 0.00 restricted 4.29 0.00 restricted 4.35 0.00 restricted 4.42 0.00 restricted 4.47 0.00 restricted 4.77 0.00 restricted 4.94 0.00 restricted 4.94 0.00 restricted 5.17 0.00 restricted 5.24 0.00 restricted 5.29 0.00 restricted 5.54 0.00 restricted 5.71 0.00 restricted 5.90 0.00 restricted 5.96 0.00 restricted 6.06 0.00 restricted 6.22 0.00 restricted 6.55 0.00 restricted 6.87 0.00 restricted 7.05 0.00 restricted 7.17 0.00 restricted 7.20 0.00 restricted 7.25 0.00 restricted 7.32 0.00 restricted 7.44 0.00 restricted 7.66 0.00 restricted 7.81 0.00 restricted 7.86 0.00 restricted 8.11 0.00 restricted 8.30 0.00 restricted 8.49 0.00 restricted 8.55 0.00 restricted 8.66 0.00 restricted 8.80 0.00 restricted 8.83 0.00 restricted 9.04 0.00 restricted 9.23 0.00 restricted 9.39 0.00 restricted 9.78 0.00 restricted 10.01 0.00 restricted 10.29 0.00 restricted 10.43 0.00 restricted 10.51 0.00 restricted 10.79 0.00 restricted 10.87 0.00 restricted 11.15 0.00 restricted 11.36 0.00 restricted 11.91 0.00 restricted 12.08 0.00 restricted 12.24 0.00 restricted 12.50 0.00 restricted 12.71 0.00 restricted 13.06 0.00 restricted 13.27 0.00 restricted 13.35 0.00 restricted 13.69 0.00 restricted 13.93 0.00 restricted 14.15 0.00 restricted 14.65 0.00 restricted 14.75 0.00 restricted 14.93 0.00 restricted 15.11 0.00 restricted 15.18 0.00 restricted 15.34 0.00 restricted 15.50 0.00 restricted 15.78 0.00 restricted 15.95 0.00 restricted 16.14 0.00 restricted 16.60 0.00 restricted 16.77 0.00 restricted 16.87 0.00 restricted 16.88 0.00 restricted 17.28 0.00 restricted 17.46 0.00 restricted 17.62 0.00 restricted 17.91 0.00 restricted 18.00 0.00 restricted 18.23 0.00 restricted 18.38 0.00 restricted 18.55 0.00 restricted 18.65 0.00 restricted 19.22 0.00 restricted 19.45 0.00 restricted 19.90 0.00 restricted 20.05 0.00 restricted 20.36 0.00 restricted 20.49 0.00 restricted 20.65 0.00 restricted 20.86 0.00 restricted 21.07 0.00 restricted 21.61 0.00 restricted 21.78 0.00 restricted 21.85 0.00 restricted 22.36 0.00 restricted 22.66 0.00 restricted 22.73 0.00 restricted 23.06 0.00 restricted 23.48 0.00 restricted 23.77 0.00 restricted 23.88 0.00 restricted 24.09 0.00 restricted 24.60 0.00 restricted 24.77 0.00 restricted 25.22 0.00 restricted 26.03 0.00 restricted 26.10 0.00 restricted 26.25 0.00 restricted 26.76 0.00 restricted 26.95 0.00 restricted 27.38 0.00 restricted 27.48 0.00 restricted 28.03 0.00 restricted 28.34 0.00 restricted 28.45 0.00 restricted 28.55 0.00 restricted 28.72 0.00 restricted 28.92 0.00 restricted 29.12 0.00 restricted 29.27 0.00 restricted 29.31 0.00 restricted 29.50 0.00 restricted 30.00 0.00 restricted 30.27 0.00 restricted 30.48 0.00 restricted 30.69 0.00 restricted 30.80 0.00 restricted 30.99 0.00 restricted 31.14 0.00 restricted 31.55 0.00 restricted 31.80 0.00 restricted 32.05 0.00 restricted 32.17 0.00 restricted 32.44 0.00 restricted 32.57 0.00 restricted 32.88 0.00 restricted 33.06 0.00 restricted 33.21 0.00 restricted 33.30 0.00 restricted 33.77 0.00 restricted 34.01 0.00 restricted 34.36 0.00 restricted 34.58 0.00 restricted 34.65 0.00 restricted 34.92 0.00 restricted 35.18 0.00 restricted 35.42 0.00 restricted 35.63 0.00 restricted 35.91 0.00 restricted 36.23 0.00 restricted 36.41 0.00 restricted 36.70 0.00 restricted 36.99 0.00 restricted 37.31 0.00 restricted 37.67 0.00 restricted 37.88 0.00 restricted 38.22 0.00 restricted 38.36 0.00 restricted 38.66 0.00 restricted 38.81 0.00 restricted 38.93 0.00 restricted 39.14 0.00 restricted 39.41 0.00 restricted 39.71 0.00 restricted 40.07 0.00 restricted 40.28 0.00 restricted 40.51 0.00 restricted 40.75 0.00 restricted 40.82 0.00 restricted 41.55 0.00 restricted 41.78 0.00 restricted 41.94 0.00 restricted 42.35 0.00 restricted 42.49 0.00 restricted 42.99 0.00 restricted 43.41 0.00 restricted 44.10 0.00 restricted 44.39 0.00 restricted 44.65 0.00 restricted 45.20 0.00 restricted 45.84 0.00 restricted 46.14 0.00 restricted 46.86 0.00 restricted 48.20 0.00 restricted 48.26 0.00 restricted 49.39 0.00 restricted 49.85 0.00 restricted 50.46 0.00 restricted 50.65 0.00 restricted 50.91 0.00 restricted 51.76 0.00 restricted 52.16 0.00 restricted 53.60 0.00 restricted 53.95 0.00 restricted 54.19 0.00 restricted 54.83 0.00 restricted 55.24 0.00 restricted 55.92 0.00 restricted 56.43 0.00 restricted 56.66 0.00 restricted 57.45 0.00 restricted 58.74 0.00 restricted 59.90 0.00 restricted 60.67 0.00 restricted 61.20 0.00 restricted 61.40 0.00 restricted 61.80 0.00 restricted 62.86 0.00 restricted 63.21 0.00 restricted 64.71 0.00 restricted 65.22 0.00 restricted 65.58 0.00 restricted 65.84 0.00 restricted 67.99 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 66 Total number of negative frequencies = 0 Number of lowest frequencies = 16 (frequency threshold = 500 ) Exact dos norm = 60.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 60.00 16.00 60.00 50.00 59.80 15.80 60.00 100.00 59.13 15.13 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 = 100.210 kcal/mol ( 0.159694) vibrational contribution to enthalpy correction = 106.411 kcal/mol ( 0.169576) vibrational contribution to Entropy = 37.481 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 = 0.169580 kcal/mol ( 106.413 kcal/mol)
- model vibrational DOS enthalpy correction = 0.169584 kcal/mol ( 106.416 kcal/mol)
- vibrational DOS Entropy = 0.000060 ( 37.566 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.574 cal/mol-k)
- original gas Energy = -757.221928 (-475163.930 kcal/mol)
- original gas Enthalpy = -757.048577 (-475055.151 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -757.048573 (-475055.148 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -757.048569 (-475055.145 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000177 ( 111.118 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000177 ( 111.203 cal/mol-k,delta= 0.085)
- model DOS gas Entropy = 0.000177 ( 111.212 cal/mol-k,delta= 0.094)
- original gas Free Energy = -757.101373 (-475088.280 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -757.101409 (-475088.303 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -757.101409 (-475088.303 kcal/mol, delta= -0.023)
- original sol Free Energy = -757.129529 (-475105.949 kcal/mol)
- unadjusted DOS sol Free Energy = -757.129566 (-475105.972 kcal/mol)
- model DOS sol Free Energy = -757.129565 (-475105.972 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.169504 kcal/mol ( 106.366 kcal/mol)
- model vibrational DOS enthalpy correction = 0.169726 kcal/mol ( 106.505 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 38.839 cal/mol-k)
- model vibrational DOS Entropy = 0.000063 ( 39.271 cal/mol-k)
- original gas Energy = -757.221928 (-475163.930 kcal/mol)
- original gas Enthalpy = -757.048577 (-475055.151 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -757.048649 (-475055.196 kcal/mol, delta= -0.045)
- model DOS gas Enthalpy = -757.048427 (-475055.057 kcal/mol, delta= 0.094)
- original gas Entropy = 0.000177 ( 111.118 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000179 ( 112.476 cal/mol-k,delta= 1.358)
- model DOS gas Entropy = 0.000180 ( 112.908 cal/mol-k,delta= 1.790)
- original gas Free Energy = -757.101373 (-475088.280 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -757.102090 (-475088.730 kcal/mol, delta= -0.450)
- model DOS gas Free Energy = -757.102073 (-475088.720 kcal/mol, delta= -0.440)
- original sol Free Energy = -757.129529 (-475105.949 kcal/mol)
- unadjusted DOS sol Free Energy = -757.130246 (-475106.399 kcal/mol)
- model DOS sol Free Energy = -757.130230 (-475106.389 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.169154 kcal/mol ( 106.146 kcal/mol)
- model vibrational DOS enthalpy correction = 0.170128 kcal/mol ( 106.757 kcal/mol)
- vibrational DOS Entropy = 0.000060 ( 37.749 cal/mol-k)
- model vibrational DOS Entropy = 0.000063 ( 39.615 cal/mol-k)
- original gas Energy = -757.221928 (-475163.930 kcal/mol)
- original gas Enthalpy = -757.048577 (-475055.151 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -757.048999 (-475055.415 kcal/mol, delta= -0.265)
- model DOS gas Enthalpy = -757.048025 (-475054.804 kcal/mol, delta= 0.346)
- original gas Entropy = 0.000177 ( 111.118 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.386 cal/mol-k,delta= 0.268)
- model DOS gas Entropy = 0.000180 ( 113.252 cal/mol-k,delta= 2.134)
- original gas Free Energy = -757.101373 (-475088.280 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -757.101922 (-475088.625 kcal/mol, delta= -0.345)
- model DOS gas Free Energy = -757.101835 (-475088.570 kcal/mol, delta= -0.290)
- original sol Free Energy = -757.129529 (-475105.949 kcal/mol)
- unadjusted DOS sol Free Energy = -757.130078 (-475106.293 kcal/mol)
- model DOS sol Free Energy = -757.129991 (-475106.239 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.195
2 -0.000 0.508
3 -0.000 0.215
4 0.000 0.180
5 0.000 0.207
6 0.000 0.417
7 61.450 0.010
8 73.100 0.042
9 107.910 0.585
10 135.040 0.628
11 159.350 0.497
12 167.470 0.682
13 192.560 0.971
14 238.250 0.196
15 297.700 0.560
16 303.910 2.285
17 340.810 0.445
18 364.360 11.266
19 379.100 1.133
20 388.870 6.553
21 426.940 17.996
22 478.480 12.067
23 522.310 1.794
24 527.990 5.017
25 592.400 12.017
26 610.700 1.646
27 635.000 2.772
28 657.050 2.917
29 751.760 4.071
30 767.130 11.674
31 774.370 6.258
32 808.780 2.244
33 840.000 5.396
34 891.330 6.064
35 935.390 9.849
36 956.960 13.502
37 969.820 0.471
38 1018.530 12.475
39 1046.150 22.578
40 1110.130 15.846
41 1164.700 6.674
42 1171.530 0.188
43 1206.830 0.616
44 1219.290 11.279
45 1280.520 16.915
46 1305.650 101.883
47 1360.140 102.283
48 1372.020 0.771
49 1388.580 13.500
50 1433.100 9.541
51 1457.000 9.670
52 1483.150 6.440
53 1502.300 2.563
54 1508.990 8.670
55 1529.820 29.735
56 1553.610 59.593
57 1632.250 20.712
58 1640.950 6.191
59 3029.340 10.901
60 3085.570 6.583
61 3145.880 6.620
62 3219.690 0.354
63 3234.970 5.184
64 3256.650 9.050
65 3631.700 2.592
66 3785.890 17.267
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CRJZDHWVBVLVPJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18560 -388.622 -382.473 -374.889 257.053 -19.236 A + B --> AB "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} + [SHE] --> COc1ccc(cc1[N](=[OH])O)N(=O)=O"
17205 -199.124 -192.915 -186.271 204.930 18.659 A + B --> AB "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} --> COc1ccc(cc1[N](=[OH])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.