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 = Oc1cc(cc(c1C)S)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60014
Use id=% instead of esmiles to print other entries.
mformula = C7H7N1O3S1
iupac = 2-methyl-5-nitro-3-sulfanylphenol
PubChem = 91874756
PubChem LCSS = 91874756
synonyms = 3-mercapto-2-methyl-5-nitrophenol
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 = 60014
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-789273-2021-2-13-21:37:3 (download)
lumo-restricted.cube-789273-2021-2-13-21:37:3 (download)
cosmo.xyz-789273-2021-2-13-21:37:3 (download)
mo_orbital_tifany-131008.out00-7134-2022-4-18-13:38:54 (download)
image_resset: api/image_reset/60014
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 51416.500000 seconds (0 days 14 hours 16 minutes 56 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60014
iupac = 2-methyl-5-nitro-3-sulfanylphenol
mformula = C7H7N1O3S1
inchi = InChI=1S/C7H7NO3S/c1-4-6(9)2-5(8(10)11)3-7(4)12/h2-3,9,12H,1H3
inchikey = VLEFKABFFJDMBX-UHFFFAOYSA-N
esmiles = Oc1cc(cc(c1C)S)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 = -949.693100 Hartrees
enthalpy correct.= 0.145968 Hartrees
entropy = 105.737 cal/mol-K
solvation energy = -13.193 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.587 kcal/mol
Honig cavity dispersion = 8.637 kcal/mol
ASA solvent accesible surface area = 345.467 Angstrom2
ASA solvent accesible volume = 330.557 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 C2 1.36695
2 Stretch O1 H13 0.96178
3 Stretch C2 C3 1.38872
4 Stretch C2 C7 1.40322
5 Stretch C3 C4 1.38525
6 Stretch C3 H14 1.07945
7 Stretch C4 C5 1.38251
8 Stretch C4 N10 1.47357
9 Stretch C5 C6 1.39319
10 Stretch C5 H15 1.07733
11 Stretch C6 C7 1.40353
12 Stretch C6 S9 1.78354
13 Stretch C7 C8 1.50253
14 Stretch C8 H16 1.09226
15 Stretch C8 H17 1.08455
16 Stretch C8 H18 1.09225
17 Stretch S9 H19 1.34074
18 Stretch N10 O11 1.22582
19 Stretch N10 O12 1.22491
20 Bend C2 O1 H13 109.77920
21 Bend O1 C2 C3 121.11767
22 Bend O1 C2 C7 117.17644
23 Bend C3 C2 C7 121.70588
24 Bend C2 C3 C4 118.22821
25 Bend C2 C3 H14 121.89763
26 Bend C4 C3 H14 119.87416
27 Bend C3 C4 C5 122.46934
28 Bend C3 C4 N10 118.63120
29 Bend C5 C4 N10 118.89946
30 Bend C4 C5 C6 118.37082
31 Bend C4 C5 H15 119.37340
32 Bend C6 C5 H15 122.25577
33 Bend C5 C6 C7 121.40371
34 Bend C5 C6 S9 121.11160
35 Bend C7 C6 S9 117.48469
36 Bend C2 C7 C6 117.82203
37 Bend C2 C7 C8 120.91405
38 Bend C6 C7 C8 121.26392
39 Bend C7 C8 H16 110.76883
40 Bend C7 C8 H17 111.37715
41 Bend C7 C8 H18 110.77202
42 Bend H16 C8 H17 108.36132
43 Bend H16 C8 H18 107.04803
44 Bend H17 C8 H18 108.36555
45 Bend C6 S9 H19 96.15690
46 Bend C4 N10 O11 117.61317
47 Bend C4 N10 O12 117.80047
48 Bend O11 N10 O12 124.58635
49 Dihedral O1 C2 C3 C4 179.98519
50 Dihedral O1 C2 C3 H14 0.00682
51 Dihedral O1 C2 C7 C6 179.99914
52 Dihedral O1 C2 C7 C8 0.01711
53 Dihedral C2 C3 C4 C5 0.01331
54 Dihedral C2 C3 C4 N10 -179.99735
55 Dihedral C2 C7 C6 C5 0.01794
56 Dihedral C2 C7 C6 S9 -179.99179
57 Dihedral C2 C7 C8 H16 120.67815
58 Dihedral C2 C7 C8 H17 -0.00168
59 Dihedral C2 C7 C8 H18 -120.68905
60 Dihedral C3 C2 O1 H13 0.01103
61 Dihedral C3 C2 C7 C6 -0.01499
62 Dihedral C3 C2 C7 C8 -179.99702
63 Dihedral C3 C4 C5 C6 -0.01045
64 Dihedral C3 C4 C5 H15 179.98487
65 Dihedral C3 C4 N10 O11 -0.01257
66 Dihedral C3 C4 N10 O12 179.98658
67 Dihedral C4 C3 C2 C7 -0.00013
68 Dihedral C4 C5 C6 C7 -0.00570
69 Dihedral C4 C5 C6 S9 -179.99562
70 Dihedral C5 C4 C3 H14 179.99213
71 Dihedral C5 C4 N10 O11 179.97716
72 Dihedral C5 C4 N10 O12 -0.02369
73 Dihedral C5 C6 C7 C8 179.99990
74 Dihedral C5 C6 S9 H19 0.00671
75 Dihedral C6 C5 C4 N10 -179.99976
76 Dihedral C6 C7 C8 H16 -59.30326
77 Dihedral C6 C7 C8 H17 -179.98309
78 Dihedral C6 C7 C8 H18 59.32954
79 Dihedral C7 C2 O1 H13 179.99699
80 Dihedral C7 C2 C3 H14 -179.97849
81 Dihedral C7 C6 C5 H15 179.99913
82 Dihedral C7 C6 S9 H19 -179.98360
83 Dihedral C8 C7 C6 S9 -0.00982
84 Dihedral S9 C6 C5 H15 0.00921
85 Dihedral N10 C4 C3 H14 -0.01853
86 Dihedral N10 C4 C5 H15 -0.00444
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60014
iupac = 2-methyl-5-nitro-3-sulfanylphenol
mformula = C7H7N1O3S1
InChI = InChI=1S/C7H7NO3S/c1-4-6(9)2-5(8(10)11)3-7(4)12/h2-3,9,12H,1H3
smiles = Oc1cc(cc(c1C)S)N(=O)=O
esmiles = Oc1cc(cc(c1C)S)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
---------- 67.82 eV
---- ----
---- ----
--- -- ---
---- ----
--- -- ---
--- -- ---
--- -- ---
--- -- ---
--- -- ---
--- -- ---
--- -- ---
6 - - - -
7 - - - -
- - - - --
9 - - - -
6 - - - -
9 - - - -
7 - - - -
9 - - - -
-- -- -- -
6 - - - -
7 - - - -
8 - - - -
8 - - - -
10 - - - -
8 - - - -
9 - - - -
11 - - - -
13 - - - -
13 - - - -
16 - - - -
11 - - - -
-- -- -- -
---------- LUMO= -3.15 eV
HOMO= -6.50 eV ++++ ++++
6 + + + +
7 + + + +
++++ ++++
+ + + + ++
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++ ++++
-34.25 eV ++++++++++
spin eig occ ---------------------------- restricted -34.25 2.00 restricted -29.55 2.00 restricted -29.35 2.00 restricted -24.56 2.00 restricted -22.85 2.00 restricted -21.59 2.00 restricted -20.54 2.00 restricted -19.88 2.00 restricted -18.45 2.00 restricted -17.48 2.00 restricted -16.43 2.00 restricted -15.51 2.00 restricted -15.29 2.00 restricted -15.16 2.00 restricted -14.53 2.00 restricted -13.91 2.00 restricted -13.41 2.00 restricted -12.28 2.00 restricted -12.10 2.00 restricted -11.44 2.00 restricted -11.26 2.00 restricted -11.15 2.00 restricted -10.75 2.00 restricted -10.32 2.00 restricted -10.19 2.00 restricted -9.71 2.00 restricted -9.47 2.00 restricted -9.24 2.00 restricted -8.90 2.00 restricted -8.58 2.00 restricted -6.95 2.00 restricted -6.50 2.00 restricted -3.15 0.00 restricted -0.77 0.00 restricted -0.31 0.00 restricted -0.18 0.00 restricted -0.05 0.00 restricted 0.14 0.00 restricted 0.33 0.00 restricted 0.61 0.00 restricted 0.92 0.00 restricted 0.99 0.00 restricted 1.07 0.00 restricted 1.55 0.00 restricted 1.57 0.00 restricted 1.83 0.00 restricted 1.89 0.00 restricted 2.07 0.00 restricted 2.35 0.00 restricted 2.58 0.00 restricted 2.58 0.00 restricted 2.60 0.00 restricted 2.88 0.00 restricted 2.89 0.00 restricted 3.13 0.00 restricted 3.30 0.00 restricted 3.38 0.00 restricted 3.54 0.00 restricted 3.65 0.00 restricted 3.68 0.00 restricted 3.87 0.00 restricted 4.03 0.00 restricted 4.18 0.00 restricted 4.21 0.00 restricted 4.29 0.00 restricted 4.36 0.00 restricted 4.46 0.00 restricted 4.66 0.00 restricted 4.78 0.00 restricted 5.00 0.00 restricted 5.36 0.00 restricted 5.37 0.00 restricted 5.37 0.00 restricted 5.50 0.00 restricted 5.73 0.00 restricted 5.92 0.00 restricted 6.16 0.00 restricted 6.45 0.00 restricted 6.53 0.00 restricted 6.78 0.00 restricted 6.91 0.00 restricted 7.13 0.00 restricted 7.40 0.00 restricted 7.41 0.00 restricted 7.51 0.00 restricted 7.62 0.00 restricted 7.82 0.00 restricted 8.04 0.00 restricted 8.11 0.00 restricted 8.25 0.00 restricted 8.48 0.00 restricted 8.85 0.00 restricted 9.05 0.00 restricted 9.14 0.00 restricted 9.21 0.00 restricted 9.50 0.00 restricted 9.70 0.00 restricted 9.73 0.00 restricted 9.91 0.00 restricted 10.02 0.00 restricted 10.40 0.00 restricted 10.64 0.00 restricted 10.93 0.00 restricted 11.27 0.00 restricted 11.66 0.00 restricted 11.75 0.00 restricted 12.12 0.00 restricted 12.34 0.00 restricted 12.46 0.00 restricted 12.50 0.00 restricted 13.16 0.00 restricted 13.18 0.00 restricted 13.50 0.00 restricted 13.70 0.00 restricted 13.96 0.00 restricted 14.02 0.00 restricted 14.12 0.00 restricted 14.64 0.00 restricted 14.80 0.00 restricted 15.01 0.00 restricted 15.27 0.00 restricted 15.49 0.00 restricted 15.54 0.00 restricted 16.07 0.00 restricted 16.10 0.00 restricted 16.30 0.00 restricted 16.31 0.00 restricted 16.59 0.00 restricted 16.79 0.00 restricted 17.32 0.00 restricted 17.42 0.00 restricted 17.64 0.00 restricted 17.67 0.00 restricted 18.21 0.00 restricted 18.56 0.00 restricted 18.61 0.00 restricted 19.11 0.00 restricted 19.28 0.00 restricted 19.38 0.00 restricted 19.68 0.00 restricted 19.81 0.00 restricted 20.20 0.00 restricted 20.45 0.00 restricted 20.88 0.00 restricted 21.13 0.00 restricted 21.86 0.00 restricted 22.17 0.00 restricted 22.26 0.00 restricted 22.45 0.00 restricted 22.59 0.00 restricted 23.03 0.00 restricted 23.14 0.00 restricted 23.85 0.00 restricted 24.17 0.00 restricted 24.25 0.00 restricted 24.40 0.00 restricted 24.97 0.00 restricted 25.81 0.00 restricted 26.19 0.00 restricted 26.69 0.00 restricted 27.00 0.00 restricted 27.21 0.00 restricted 27.75 0.00 restricted 27.97 0.00 restricted 28.21 0.00 restricted 28.32 0.00 restricted 28.41 0.00 restricted 28.62 0.00 restricted 29.10 0.00 restricted 29.19 0.00 restricted 29.39 0.00 restricted 29.97 0.00 restricted 30.02 0.00 restricted 30.30 0.00 restricted 30.74 0.00 restricted 30.76 0.00 restricted 30.92 0.00 restricted 31.45 0.00 restricted 31.48 0.00 restricted 31.89 0.00 restricted 31.94 0.00 restricted 32.44 0.00 restricted 32.46 0.00 restricted 32.57 0.00 restricted 33.00 0.00 restricted 33.34 0.00 restricted 33.52 0.00 restricted 33.82 0.00 restricted 34.24 0.00 restricted 34.74 0.00 restricted 35.00 0.00 restricted 35.20 0.00 restricted 35.55 0.00 restricted 35.84 0.00 restricted 36.00 0.00 restricted 36.14 0.00 restricted 36.52 0.00 restricted 36.78 0.00 restricted 37.06 0.00 restricted 37.42 0.00 restricted 37.57 0.00 restricted 38.29 0.00 restricted 38.92 0.00 restricted 39.02 0.00 restricted 39.07 0.00 restricted 39.36 0.00 restricted 40.03 0.00 restricted 40.19 0.00 restricted 40.42 0.00 restricted 40.57 0.00 restricted 40.75 0.00 restricted 41.37 0.00 restricted 41.55 0.00 restricted 42.43 0.00 restricted 42.91 0.00 restricted 43.21 0.00 restricted 43.35 0.00 restricted 43.60 0.00 restricted 43.79 0.00 restricted 44.29 0.00 restricted 44.61 0.00 restricted 45.30 0.00 restricted 46.02 0.00 restricted 46.20 0.00 restricted 46.87 0.00 restricted 48.13 0.00 restricted 49.40 0.00 restricted 49.90 0.00 restricted 50.56 0.00 restricted 51.34 0.00 restricted 51.47 0.00 restricted 52.59 0.00 restricted 53.27 0.00 restricted 54.27 0.00 restricted 54.59 0.00 restricted 55.27 0.00 restricted 56.31 0.00 restricted 56.49 0.00 restricted 56.70 0.00 restricted 58.26 0.00 restricted 60.09 0.00 restricted 60.47 0.00 restricted 61.06 0.00 restricted 61.13 0.00 restricted 61.29 0.00 restricted 62.84 0.00 restricted 63.36 0.00 restricted 65.84 0.00 restricted 66.03 0.00 restricted 67.82 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 51.00 14.00 51.00 50.00 50.86 13.86 51.00 100.00 50.28 13.28 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 = 83.771 kcal/mol ( 0.133498) vibrational contribution to enthalpy correction = 89.227 kcal/mol ( 0.142193) vibrational contribution to Entropy = 32.820 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 = 0.142196 kcal/mol ( 89.229 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142198 kcal/mol ( 89.231 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.888 cal/mol-k)
- model vibrational DOS Entropy = 0.000052 ( 32.893 cal/mol-k)
- original gas Energy = -949.693100 (-595941.413 kcal/mol)
- original gas Enthalpy = -949.547132 (-595849.817 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -949.547129 (-595849.815 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -949.547127 (-595849.813 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000169 ( 105.737 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000169 ( 105.805 cal/mol-k,delta= 0.068)
- model DOS gas Entropy = 0.000169 ( 105.810 cal/mol-k,delta= 0.073)
- original gas Free Energy = -949.597371 (-595881.342 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -949.597401 (-595881.361 kcal/mol, delta= -0.018)
- model DOS gas Free Energy = -949.597400 (-595881.360 kcal/mol, delta= -0.018)
- original sol Free Energy = -949.618395 (-595894.535 kcal/mol)
- unadjusted DOS sol Free Energy = -949.618424 (-595894.553 kcal/mol)
- model DOS sol Free Energy = -949.618424 (-595894.553 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.142157 kcal/mol ( 89.205 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142313 kcal/mol ( 89.303 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 34.117 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.427 cal/mol-k)
- original gas Energy = -949.693100 (-595941.413 kcal/mol)
- original gas Enthalpy = -949.547132 (-595849.817 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -949.547168 (-595849.839 kcal/mol, delta= -0.022)
- model DOS gas Enthalpy = -949.547013 (-595849.742 kcal/mol, delta= 0.075)
- original gas Entropy = 0.000169 ( 105.737 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000171 ( 107.034 cal/mol-k,delta= 1.297)
- model DOS gas Entropy = 0.000171 ( 107.343 cal/mol-k,delta= 1.606)
- original gas Free Energy = -949.597371 (-595881.342 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -949.598023 (-595881.751 kcal/mol, delta= -0.409)
- model DOS gas Free Energy = -949.598015 (-595881.746 kcal/mol, delta= -0.404)
- original sol Free Energy = -949.618395 (-595894.535 kcal/mol)
- unadjusted DOS sol Free Energy = -949.619047 (-595894.944 kcal/mol)
- model DOS sol Free Energy = -949.619039 (-595894.939 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.141863 kcal/mol ( 89.020 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142656 kcal/mol ( 89.518 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 33.469 cal/mol-k)
- model vibrational DOS Entropy = 0.000056 ( 35.040 cal/mol-k)
- original gas Energy = -949.693100 (-595941.413 kcal/mol)
- original gas Enthalpy = -949.547132 (-595849.817 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -949.547463 (-595850.024 kcal/mol, delta= -0.207)
- model DOS gas Enthalpy = -949.546669 (-595849.526 kcal/mol, delta= 0.291)
- original gas Entropy = 0.000169 ( 105.737 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000170 ( 106.385 cal/mol-k,delta= 0.648)
- model DOS gas Entropy = 0.000172 ( 107.957 cal/mol-k,delta= 2.220)
- original gas Free Energy = -949.597371 (-595881.342 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -949.598010 (-595881.743 kcal/mol, delta= -0.401)
- model DOS gas Free Energy = -949.597963 (-595881.713 kcal/mol, delta= -0.371)
- original sol Free Energy = -949.618395 (-595894.535 kcal/mol)
- unadjusted DOS sol Free Energy = -949.619034 (-595894.936 kcal/mol)
- model DOS sol Free Energy = -949.618986 (-595894.906 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.332
2 0.000 0.184
3 0.000 0.078
4 0.000 0.216
5 0.000 0.009
6 0.000 1.246
7 64.740 0.031
8 95.590 0.012
9 107.920 0.423
10 146.900 0.133
11 169.050 1.995
12 226.450 6.041
13 229.060 0.332
14 232.300 0.710
15 317.400 11.880
16 327.210 1.460
17 356.140 3.292
18 359.240 17.728
19 384.240 0.148
20 451.910 0.224
21 538.810 1.575
22 555.230 5.378
23 583.850 0.436
24 601.940 0.541
25 706.030 1.822
26 726.750 2.350
27 773.160 7.569
28 805.960 8.377
29 862.610 1.831
30 877.670 11.321
31 896.420 6.672
32 951.960 1.864
33 973.380 2.368
34 1049.800 19.952
35 1062.340 0.416
36 1108.910 10.004
37 1163.580 41.244
38 1216.370 0.604
39 1279.110 41.601
40 1288.210 3.541
41 1359.030 37.884
42 1364.230 90.150
43 1419.020 2.188
44 1449.230 43.590
45 1494.040 4.453
46 1498.650 3.939
47 1506.200 6.972
48 1570.590 107.198
49 1621.950 2.345
50 1647.130 3.910
51 2669.470 1.761
52 3040.980 1.133
53 3065.880 2.769
54 3153.720 0.609
55 3209.040 6.769
56 3239.430 10.602
57 3827.830 27.787
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VLEFKABFFJDMBX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19517 -15.899 -16.961 -19.742 6.460 -13.282 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Oc1cc(cc(c1C)S)N(=O)=O + O=[N]=O ^{-1}"
7588 -61.223 -61.088 -63.594 29.218 -34.376 AB + C --> AC + B "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(cc(c1C)S)N(=O)=O + O=[N]=O ^{-1}"
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.