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]c(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 80715
Use id=% instead of esmiles to print other entries.
mformula = C7H4N3O6
iupac = 2-methyl-1,3,5-trinitrobenzene anion
PubChem = 8376
PubChem LCSS = 8376
cas = 118-96-7
synonyms = 2,4,6-TRINITROTOLUENE; Trinitrotoluene; 118-96-7; Trotyl; Tritol; s-Trinitrotoluol; s-Trinitrotoluene; Tolite; 2-Methyl-1,3,5-trinitrobenzene; sym-Trinitrotoluol; trinitrotoluol; Gradetol; Tritol (explosive); Trojnitrotoluen; Tolit; Tnt-tolite; TNT; alpha-TNT; 2,4,6-Trinitrotoluol; sym-Trinitrotoluene; Toluene, 2,4,6-trinitro-; Trinitrotoluen; Benzene, 2-methyl-1,3,5-trinitro-; 1-Methyl-2,4,6-trinitrobenzene; NCI-C56155; NSC 36949; CCRIS 1299; 2,4,6-Trinitrotolueen; HSDB 1146; UNII-H43RF5TRM5; Trinitrotoluene, 2,4,6-; EINECS 204-289-6; 2,4,6-TNT; .alpha.-TNT; DTXSID7024372; CHEBI:46053; NSC-36949; H43RF5TRM5; UN 0209 (Salt/Mix); UN 1356 (Salt/Mix); TRINITROTOLUENE [HSDB]; trilit; EC 204-289-6; 2,4,6-TRINITROTOLUENE [MI]; 2,4,6-TRINITROTOLUENE [IARC]; 2,4,6-trinitritoluene; TNT-tolite [French]; Trojnitrotoluen [Polish]; 2,4,6-TRINITROTOLUENE (IARC); TNL; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; UN0209; UN1356; symTrinitrotoluene; alpha-trinitrotoluol; Trinitrotoluene, dry; Trinitrotoluene, wet; 2,6-Trinitrotoluol; 2,6-Trinitrotolueen; 2,6-Trinitrotoluene; 2,4,6-trinitro-toluene; SCHEMBL20676; Spa-S-345; 1Methyl2,4,6trinitrobenzene; WLN: WNR B1 CNW ENW; 2-Methyl-1,5-trinitrobenzene; DTXCID904372; Toluene,4,6-trinitro- (wet); CHEMBL1236345; SCHEMBL12305492; 1-methyl-2,4,6-trinitrotoluene; NSC36949; Trinitrotoluene or TNT, dry or wetted with < 30% water, by mass; AKOS001092689; DB01676; 2,4,6-Trinitrotoluene (ACGIH:OSHA); NS00009789; Q170167; Trinitrotoluene, wetted with not <30% water, by mass; Z57056414; 2,4,6-Trinitrotoluene (TNT) 10 microg/mL in Cyclohexane; 2,4,6-Trinitrotoluene (TNT) 100 microg/mL in Cyclohexane; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass; 2,4,6-Trinitrotoluene (TNT) 1000 microg/mL in Acetonitrile:Methanol; Partricin, methyl ester, mixt. with O-2-naphthalenyl methyl(3-methylphenyl)carbamothioate; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; 131612-90-3; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]
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 = 80715
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-17418-2025-2-11-1:45:46 (download)
lumo-restricted.cube-17418-2025-2-11-1:45:46 (download)
dft-b3lyp-187658.cosmo.xyz-17418-2025-2-11-1:45:46 (download)
mo_orbital_nwchemarrows-2025-2-17-1-31-188216.out-471506-2025-2-16-19:37:1 (download)
image_resset: api/image_reset/80715
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 2964.600000 seconds (0 days 0 hours 49 minutes 24 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80715
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
inchi = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2H,1H3
inchikey = DWRNYJRBGMEGOX-UHFFFAOYSA-N
esmiles = O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -884.776700 Hartrees
enthalpy correct.= 0.134240 Hartrees
entropy = 114.974 cal/mol-K
solvation energy = -50.274 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.756 kcal/mol
Honig cavity dispersion = 9.480 kcal/mol
ASA solvent accesible surface area = 379.210 Angstrom2
ASA solvent accesible volume = 366.276 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.23656
2 Stretch N2 O3 1.21849
3 Stretch N2 C4 1.50727
4 Stretch C4 C5 1.38731
5 Stretch C4 C9 1.38508
6 Stretch C5 C6 1.38515
7 Stretch C6 C7 1.39419
8 Stretch C6 N14 1.51125
9 Stretch C7 C8 1.41409
10 Stretch C7 C13 1.50685
11 Stretch C8 C9 1.39094
12 Stretch C8 N10 1.45838
13 Stretch C9 H17 1.07681
14 Stretch N10 O11 1.23338
15 Stretch N10 O12 1.23174
16 Stretch C13 H18 1.08653
17 Stretch C13 H19 1.08948
18 Stretch C13 H20 1.08775
19 Stretch N14 O15 1.22536
20 Stretch N14 O16 1.22341
21 Bend O1 N2 O3 123.49154
22 Bend O1 N2 C4 117.59582
23 Bend O3 N2 C4 118.91149
24 Bend N2 C4 C5 118.96042
25 Bend N2 C4 C9 114.98731
26 Bend C5 C4 C9 126.05226
27 Bend C4 C5 C6 110.83062
28 Bend C5 C6 C7 130.02942
29 Bend C5 C6 N14 114.70063
30 Bend C7 C6 N14 115.26872
31 Bend C6 C7 C8 113.36112
32 Bend C6 C7 C13 122.30465
33 Bend C8 C7 C13 124.30140
34 Bend C7 C8 C9 121.75550
35 Bend C7 C8 N10 121.89717
36 Bend C9 C8 N10 116.34525
37 Bend C4 C9 C8 117.95874
38 Bend C4 C9 H17 122.26014
39 Bend C8 C9 H17 119.77690
40 Bend C8 N10 O11 118.76778
41 Bend C8 N10 O12 118.29317
42 Bend O11 N10 O12 122.93380
43 Bend C7 C13 H18 110.80633
44 Bend C7 C13 H19 110.89591
45 Bend C7 C13 H20 111.36394
46 Bend H18 C13 H19 108.46761
47 Bend H18 C13 H20 108.54370
48 Bend H19 C13 H20 106.61540
49 Bend C6 N14 O15 117.61025
50 Bend C6 N14 O16 117.98757
51 Bend O15 N14 O16 124.40123
52 Dihedral O1 N2 C4 C5 168.68059
53 Dihedral O1 N2 C4 C9 -11.28399
54 Dihedral N2 C4 C5 C6 -179.40874
55 Dihedral N2 C4 C9 C8 178.76115
56 Dihedral N2 C4 C9 H17 -0.48847
57 Dihedral O3 N2 C4 C5 -11.69505
58 Dihedral O3 N2 C4 C9 168.34036
59 Dihedral C4 C5 C6 C7 0.57082
60 Dihedral C4 C5 C6 N14 -179.85738
61 Dihedral C4 C9 C8 C7 0.78663
62 Dihedral C4 C9 C8 N10 -178.69667
63 Dihedral C5 C4 C9 C8 -1.20052
64 Dihedral C5 C4 C9 H17 179.54986
65 Dihedral C5 C6 C7 C8 -0.89624
66 Dihedral C5 C6 C7 C13 -178.89501
67 Dihedral C5 C6 N14 O15 -96.70259
68 Dihedral C5 C6 N14 O16 82.95748
69 Dihedral C6 C5 C4 C9 0.55156
70 Dihedral C6 C7 C8 C9 0.14044
71 Dihedral C6 C7 C8 N10 179.59505
72 Dihedral C6 C7 C13 H18 15.23833
73 Dihedral C6 C7 C13 H19 -105.27886
74 Dihedral C6 C7 C13 H20 136.16617
75 Dihedral C7 C6 N14 O15 82.93484
76 Dihedral C7 C6 N14 O16 -97.40509
77 Dihedral C7 C8 C9 H17 -179.94445
78 Dihedral C7 C8 N10 O11 -22.63737
79 Dihedral C7 C8 N10 O12 158.17108
80 Dihedral C8 C7 C6 N14 179.53395
81 Dihedral C8 C7 C13 H18 -162.53761
82 Dihedral C8 C7 C13 H19 76.94520
83 Dihedral C8 C7 C13 H20 -41.60977
84 Dihedral C9 C8 C7 C13 178.09284
85 Dihedral C9 C8 N10 O11 156.84514
86 Dihedral C9 C8 N10 O12 -22.34641
87 Dihedral N10 C8 C7 C13 -2.45255
88 Dihedral N10 C8 C9 H17 0.57225
89 Dihedral C13 C7 C6 N14 1.53517
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80715
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2H,1H3
smiles = O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C
esmiles = O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.84 eV
----------
---- ----
-- -- -- -
---- ----
--- -- ---
--- -- ---
--- -- ---
6 - - - -
-- -- -- -
--- -- ---
6 - - - -
6 - - - -
8 - - - -
7 - - - -
7 - - - -
10 - - - -
11 - - - -
12 - - - -
10 - - - -
- - - - --
7 - - - -
7 - - - -
7 - - - -
9 - - - -
8 - - - -
11 - - - -
8 - - - -
15 - - - -
14 - - - -
16 - - - -
16 - - - -
10 - - - -
--- -- ---
--- -- --- LUMO= -3.14 eV
HOMO= -6.38 eV +++ ++ +++
9 + + + +
++ ++ ++ +
++ ++ ++ +
7 + + + +
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-34.24 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.24 2.00 restricted -34.13 2.00 restricted -33.98 2.00 restricted -29.56 2.00 restricted -29.36 2.00 restricted -29.25 2.00 restricted -24.93 2.00 restricted -22.84 2.00 restricted -22.80 2.00 restricted -20.76 2.00 restricted -19.99 2.00 restricted -19.17 2.00 restricted -18.30 2.00 restricted -16.73 2.00 restricted -16.55 2.00 restricted -16.07 2.00 restricted -15.55 2.00 restricted -15.22 2.00 restricted -15.01 2.00 restricted -14.94 2.00 restricted -14.94 2.00 restricted -14.77 2.00 restricted -14.35 2.00 restricted -13.89 2.00 restricted -13.08 2.00 restricted -12.78 2.00 restricted -12.03 2.00 restricted -11.31 2.00 restricted -10.99 2.00 restricted -10.62 2.00 restricted -9.55 2.00 restricted -9.52 2.00 restricted -9.37 2.00 restricted -9.33 2.00 restricted -9.27 2.00 restricted -9.23 2.00 restricted -9.04 2.00 restricted -8.78 2.00 restricted -8.72 2.00 restricted -7.72 2.00 restricted -7.58 2.00 restricted -6.38 2.00 restricted -3.14 0.00 restricted -2.94 0.00 restricted -2.75 0.00 restricted -0.69 0.00 restricted -0.29 0.00 restricted -0.09 0.00 restricted 0.28 0.00 restricted 0.65 0.00 restricted 0.95 0.00 restricted 1.08 0.00 restricted 1.18 0.00 restricted 1.29 0.00 restricted 1.66 0.00 restricted 1.89 0.00 restricted 2.14 0.00 restricted 2.20 0.00 restricted 2.40 0.00 restricted 2.70 0.00 restricted 2.80 0.00 restricted 2.90 0.00 restricted 3.08 0.00 restricted 3.14 0.00 restricted 3.19 0.00 restricted 3.27 0.00 restricted 3.29 0.00 restricted 3.46 0.00 restricted 3.53 0.00 restricted 3.90 0.00 restricted 4.08 0.00 restricted 4.16 0.00 restricted 4.20 0.00 restricted 4.27 0.00 restricted 4.35 0.00 restricted 4.45 0.00 restricted 4.55 0.00 restricted 4.62 0.00 restricted 4.81 0.00 restricted 4.91 0.00 restricted 5.10 0.00 restricted 5.26 0.00 restricted 5.36 0.00 restricted 5.53 0.00 restricted 5.60 0.00 restricted 5.75 0.00 restricted 5.89 0.00 restricted 6.15 0.00 restricted 6.28 0.00 restricted 6.36 0.00 restricted 6.48 0.00 restricted 6.81 0.00 restricted 6.89 0.00 restricted 7.14 0.00 restricted 7.16 0.00 restricted 7.29 0.00 restricted 7.39 0.00 restricted 7.57 0.00 restricted 7.65 0.00 restricted 7.75 0.00 restricted 7.99 0.00 restricted 8.06 0.00 restricted 8.09 0.00 restricted 8.34 0.00 restricted 8.49 0.00 restricted 8.57 0.00 restricted 8.73 0.00 restricted 8.88 0.00 restricted 8.96 0.00 restricted 9.05 0.00 restricted 9.17 0.00 restricted 9.32 0.00 restricted 9.50 0.00 restricted 9.71 0.00 restricted 9.73 0.00 restricted 9.79 0.00 restricted 9.93 0.00 restricted 10.28 0.00 restricted 10.49 0.00 restricted 10.75 0.00 restricted 10.91 0.00 restricted 11.06 0.00 restricted 11.40 0.00 restricted 11.75 0.00 restricted 12.22 0.00 restricted 12.29 0.00 restricted 12.48 0.00 restricted 12.67 0.00 restricted 12.88 0.00 restricted 13.10 0.00 restricted 13.15 0.00 restricted 13.31 0.00 restricted 13.45 0.00 restricted 14.06 0.00 restricted 14.22 0.00 restricted 14.34 0.00 restricted 14.46 0.00 restricted 14.53 0.00 restricted 14.88 0.00 restricted 15.03 0.00 restricted 15.27 0.00 restricted 15.52 0.00 restricted 15.65 0.00 restricted 16.00 0.00 restricted 16.66 0.00 restricted 16.75 0.00 restricted 17.23 0.00 restricted 17.33 0.00 restricted 17.43 0.00 restricted 17.73 0.00 restricted 18.02 0.00 restricted 18.21 0.00 restricted 18.57 0.00 restricted 18.68 0.00 restricted 18.80 0.00 restricted 19.13 0.00 restricted 19.27 0.00 restricted 19.60 0.00 restricted 19.75 0.00 restricted 20.10 0.00 restricted 20.41 0.00 restricted 20.58 0.00 restricted 21.03 0.00 restricted 21.13 0.00 restricted 21.51 0.00 restricted 21.81 0.00 restricted 22.13 0.00 restricted 22.35 0.00 restricted 22.75 0.00 restricted 23.16 0.00 restricted 23.28 0.00 restricted 23.66 0.00 restricted 23.88 0.00 restricted 24.35 0.00 restricted 24.69 0.00 restricted 25.10 0.00 restricted 25.35 0.00 restricted 25.56 0.00 restricted 26.10 0.00 restricted 26.54 0.00 restricted 26.89 0.00 restricted 27.35 0.00 restricted 27.48 0.00 restricted 27.52 0.00 restricted 28.02 0.00 restricted 28.19 0.00 restricted 28.42 0.00 restricted 28.73 0.00 restricted 28.81 0.00 restricted 28.96 0.00 restricted 29.10 0.00 restricted 29.35 0.00 restricted 29.54 0.00 restricted 29.73 0.00 restricted 29.79 0.00 restricted 29.87 0.00 restricted 30.34 0.00 restricted 30.40 0.00 restricted 30.50 0.00 restricted 30.60 0.00 restricted 30.81 0.00 restricted 30.89 0.00 restricted 31.07 0.00 restricted 31.42 0.00 restricted 31.85 0.00 restricted 31.92 0.00 restricted 32.03 0.00 restricted 32.11 0.00 restricted 32.42 0.00 restricted 32.58 0.00 restricted 32.78 0.00 restricted 32.95 0.00 restricted 33.07 0.00 restricted 33.38 0.00 restricted 33.56 0.00 restricted 33.77 0.00 restricted 33.86 0.00 restricted 34.11 0.00 restricted 34.39 0.00 restricted 34.51 0.00 restricted 34.85 0.00 restricted 35.01 0.00 restricted 35.22 0.00 restricted 35.44 0.00 restricted 35.64 0.00 restricted 35.89 0.00 restricted 36.07 0.00 restricted 36.35 0.00 restricted 36.87 0.00 restricted 37.14 0.00 restricted 37.29 0.00 restricted 37.86 0.00 restricted 37.98 0.00 restricted 38.35 0.00 restricted 38.48 0.00 restricted 38.69 0.00 restricted 39.48 0.00 restricted 39.69 0.00 restricted 39.81 0.00 restricted 40.32 0.00 restricted 40.45 0.00 restricted 40.58 0.00 restricted 40.67 0.00 restricted 40.92 0.00 restricted 41.28 0.00 restricted 41.55 0.00 restricted 41.97 0.00 restricted 42.35 0.00 restricted 42.64 0.00 restricted 42.88 0.00 restricted 43.21 0.00 restricted 43.74 0.00 restricted 43.99 0.00 restricted 44.06 0.00 restricted 44.74 0.00 restricted 44.97 0.00 restricted 45.44 0.00 restricted 45.62 0.00 restricted 46.31 0.00 restricted 47.63 0.00 restricted 47.70 0.00 restricted 48.53 0.00 restricted 48.94 0.00 restricted 49.41 0.00 restricted 49.60 0.00 restricted 50.22 0.00 restricted 50.36 0.00 restricted 50.76 0.00 restricted 51.34 0.00 restricted 51.50 0.00 restricted 51.81 0.00 restricted 52.79 0.00 restricted 53.63 0.00 restricted 54.21 0.00 restricted 55.21 0.00 restricted 55.68 0.00 restricted 56.37 0.00 restricted 57.03 0.00 restricted 57.24 0.00 restricted 58.16 0.00 restricted 58.63 0.00 restricted 60.08 0.00 restricted 60.58 0.00 restricted 60.84 0.00 restricted 61.22 0.00 restricted 61.88 0.00 restricted 62.91 0.00 restricted 63.62 0.00 restricted 66.65 0.00 restricted 67.50 0.00 restricted 67.84 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -66.4 cm-1 Number of lowest frequencies = 16 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.01 16.00 54.00 50.00 52.62 15.62 54.00 100.00 51.85 14.85 54.00 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 = 75.553 kcal/mol ( 0.120402) vibrational contribution to enthalpy correction = 81.868 kcal/mol ( 0.130465) vibrational contribution to Entropy = 40.189 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 = 0.130468 kcal/mol ( 81.870 kcal/mol)
- model vibrational DOS enthalpy correction = 0.131536 kcal/mol ( 82.540 kcal/mol)
- vibrational DOS Entropy = 0.000064 ( 40.334 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.571 cal/mol-k)
- original gas Energy = -884.776700 (-555205.757 kcal/mol)
- original gas Enthalpy = -884.642460 (-555121.520 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.642456 (-555121.518 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -884.641388 (-555120.848 kcal/mol, delta= 0.672)
- original gas Entropy = 0.000183 ( 114.974 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000183 ( 115.119 cal/mol-k,delta= 0.145)
- model DOS gas Entropy = 0.000187 ( 117.356 cal/mol-k,delta= 2.382)
- original gas Free Energy = -884.697088 (-555155.800 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.697153 (-555155.841 kcal/mol, delta= -0.041)
- model DOS gas Free Energy = -884.697148 (-555155.837 kcal/mol, delta= -0.038)
- original sol Free Energy = -884.777204 (-555206.074 kcal/mol)
- unadjusted DOS sol Free Energy = -884.777270 (-555206.115 kcal/mol)
- model DOS sol Free Energy = -884.777265 (-555206.111 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.130241 kcal/mol ( 81.728 kcal/mol)
- model vibrational DOS enthalpy correction = 0.131740 kcal/mol ( 82.668 kcal/mol)
- vibrational DOS Entropy = 0.000065 ( 40.923 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 44.153 cal/mol-k)
- original gas Energy = -884.776700 (-555205.757 kcal/mol)
- original gas Enthalpy = -884.642460 (-555121.520 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.642684 (-555121.661 kcal/mol, delta= -0.140)
- model DOS gas Enthalpy = -884.641185 (-555120.720 kcal/mol, delta= 0.800)
- original gas Entropy = 0.000183 ( 114.974 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.708 cal/mol-k,delta= 0.734)
- model DOS gas Entropy = 0.000190 ( 118.938 cal/mol-k,delta= 3.964)
- original gas Free Energy = -884.697088 (-555155.800 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.697660 (-555156.159 kcal/mol, delta= -0.359)
- model DOS gas Free Energy = -884.697696 (-555156.182 kcal/mol, delta= -0.382)
- original sol Free Energy = -884.777204 (-555206.074 kcal/mol)
- unadjusted DOS sol Free Energy = -884.777777 (-555206.433 kcal/mol)
- model DOS sol Free Energy = -884.777813 (-555206.456 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.129781 kcal/mol ( 81.439 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132158 kcal/mol ( 82.930 kcal/mol)
- vibrational DOS Entropy = 0.000061 ( 38.549 cal/mol-k)
- model vibrational DOS Entropy = 0.000069 ( 43.459 cal/mol-k)
- original gas Energy = -884.776700 (-555205.757 kcal/mol)
- original gas Enthalpy = -884.642460 (-555121.520 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.643144 (-555121.949 kcal/mol, delta= -0.429)
- model DOS gas Enthalpy = -884.640767 (-555120.458 kcal/mol, delta= 1.062)
- original gas Entropy = 0.000183 ( 114.974 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000181 ( 113.334 cal/mol-k,delta= -1.640)
- model DOS gas Entropy = 0.000188 ( 118.244 cal/mol-k,delta= 3.270)
- original gas Free Energy = -884.697088 (-555155.800 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.696993 (-555155.740 kcal/mol, delta= 0.060)
- model DOS gas Free Energy = -884.696949 (-555155.713 kcal/mol, delta= 0.087)
- original sol Free Energy = -884.777204 (-555206.074 kcal/mol)
- unadjusted DOS sol Free Energy = -884.777109 (-555206.014 kcal/mol)
- model DOS sol Free Energy = -884.777066 (-555205.987 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -66.400 0.092
2 -0.000 0.237
3 -0.000 0.585
4 -0.000 0.826
5 -0.000 0.258
6 -0.000 0.510
7 -0.000 0.069
8 40.700 0.139
9 61.610 0.097
10 83.680 0.674
11 111.000 0.217
12 141.890 0.027
13 157.010 0.272
14 173.040 2.453
15 204.980 0.610
16 276.830 0.344
17 297.210 1.800
18 311.230 0.426
19 341.190 1.562
20 359.540 0.071
21 377.520 0.252
22 409.070 0.317
23 487.900 1.538
24 545.920 1.621
25 567.350 0.990
26 620.570 0.035
27 682.580 6.871
28 719.390 0.173
29 732.620 11.652
30 766.360 3.064
31 785.220 1.719
32 793.260 0.782
33 812.770 10.951
34 838.830 1.498
35 899.060 2.496
36 911.840 6.310
37 944.220 5.792
38 1035.010 16.976
39 1053.390 0.226
40 1078.800 3.368
41 1132.600 12.351
42 1200.050 14.457
43 1308.950 8.445
44 1332.150 83.488
45 1352.950 74.446
46 1359.520 23.520
47 1403.250 33.599
48 1417.180 5.670
49 1427.630 1.110
50 1467.390 23.711
51 1487.390 19.921
52 1524.540 35.112
53 1546.140 55.920
54 1567.480 52.255
55 1587.080 40.710
56 1592.750 12.218
57 3068.650 1.319
58 3105.300 3.088
59 3131.210 4.987
60 3241.870 5.770
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DWRNYJRBGMEGOX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20602 251.137 248.678 245.579 -14.703 230.876 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
20249 -5.341 -6.593 -10.495 -5.141 -15.636 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1cc(S)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
20238 251.138 248.678 245.579 -77.683 167.896 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
20138 8.136 7.791 6.617 -10.201 -3.585 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
20125 -44.065 -44.063 -46.408 15.187 -31.222 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
19913 255.025 255.474 252.612 -116.296 136.316 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + O ^{-2}"
19865 20.248 22.346 33.196 -27.217 5.980 A + B --> AB "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[CH](C(=[C]1)N(=O)=O)O)N(=O)=O ^{-2}"
19860 250.557 251.165 250.234 -116.977 133.257 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)[CH2] + O ^{-2}"
19670 17.280 18.890 30.045 -25.276 4.769 A + B --> AB "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
18871 251.127 248.795 246.579 -76.331 170.247 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
18868 -5.352 -6.477 -9.495 -3.790 -13.285 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1cc(S)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
17231 -16.293 -17.068 -19.783 0.000 -19.783 AB + C --> AC + B "TNT theory{pspw} + hydroxide ^{-1} theory{pspw} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} theory{pspw} + O theory{pspw}"
5633 255.015 255.590 253.611 -114.944 138.667 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + O ^{-2}"
5607 8.125 7.908 7.616 -8.920 -1.304 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
5167 17.269 19.006 31.044 -23.925 7.120 A + B --> AB "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
5091 20.237 22.462 34.196 -25.865 8.331 A + B --> AB "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[CH](C(=[C]1)N(=O)=O)O)N(=O)=O ^{-2}"
5015 250.546 251.281 251.234 -115.625 135.608 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)[CH2] + O ^{-2}"
3079 -44.076 -43.947 -45.409 16.538 -28.871 AB + C --> AC + B "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
1263 8.125 7.908 7.616 -8.920 -1.304 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
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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
: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.