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The id(s) for emsiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{-1} are: 73401
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; Trotyl; 2-Methyl-1,3,5-trinitrobenzene; 118-96-7; s-Trinitrotoluol; s-Trinitrotoluene; Tolite; Tritol; sym-Trinitrotoluol; trinitrotoluol; Trojnitrotoluen; Gradetol; Tolit; Tnt-tolite; Trotyl oil; alpha-TNT; 2,4,6-Trinitrotoluol; TNT; Tritol (explosive); Benzene, 2-methyl-1,3,5-trinitro-; Toluene, 2,4,6-trinitro-; sym-Trinitrotoluene; NCI-C56155; Trinitrotoluen; 2,4,6-Trinitrotolueen; 1-Methyl-2,4,6-trinitrobenzene; UNII-H43RF5TRM5; NSC 36949; .alpha.-TNT; 2,4,6-TNT; H43RF5TRM5; 2,4,6-trinitrotoluene (tnt); trilit; DTXSID7024372; CHEBI:46053; 2,4,6-trinitritoluene; TNT-tolite [French]; Trojnitrotoluen [Polish]; TNL; CCRIS 1299; HSDB 1146; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; EINECS 204-289-6; UN0209; UN1356; alpha-trinitrotoluol; Trinitrotoluene, dry; Trinitrotoluene, wet; 2,6-Trinitrotoluol; 2,6-Trinitrotolueen; 2,6-Trinitrotoluene; 2,4,6-trinitro-toluene; EC 204-289-6; SCHEMBL20676; UN 0209 (Salt/Mix); UN 1356 (Salt/Mix); WLN: WNR B1 CNW ENW; 2-Methyl-1,5-trinitrobenzene; 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; NSC-36949; ZINC14880028; AKOS001092689; DB01676; MCULE-8164226079; 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; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; 2,4,6-Trinitrotoluene solution, 10 mg/mL in acetonitrile, ampule of 5 mL, certified reference material; 2,4,6-Trinitrotoluene solution, 1000 mug/mL in acetonitrile, ampule of 1.2 mL, certified reference material; 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 = 73401
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-197767-2022-5-7-15:56:51 (download)
lumo-restricted.cube-197767-2022-5-7-15:56:51 (download)
mo_orbital_tifany-164932.out00-20978-2022-8-3-13:40:58 (download)
image_resset: api/image_reset/73401
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 17285.000000 seconds (0 days 4 hours 48 minutes 5 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73401
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/h2-3H,1H2
inchikey = RJHXDPSAGCSDQH-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -884.826254 Hartrees
enthalpy correct.= 0.134917 Hartrees
entropy = 111.443 cal/mol-K
solvation energy = -29.750 kcal/mol solvation_type = COSMO-SMD:o-cresol
Sitkoff cavity dispersion = 2.707 kcal/mol
Honig cavity dispersion = 9.234 kcal/mol
ASA solvent accesible surface area = 369.367 Angstrom2
ASA solvent accesible volume = 359.386 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 C1 C2 1.35210
2 Stretch C1 C5 1.48497
3 Stretch C1 C15 1.48494
4 Stretch C2 H3 1.07274
5 Stretch C2 H4 1.07281
6 Stretch C5 N6 1.44992
7 Stretch C5 C9 1.36870
8 Stretch N6 O7 1.23651
9 Stretch N6 O8 1.24141
10 Stretch C9 C10 1.39766
11 Stretch C9 H19 1.07585
12 Stretch C10 N11 1.42343
13 Stretch C10 C14 1.39783
14 Stretch N11 O12 1.24281
15 Stretch N11 O13 1.24282
16 Stretch C14 C15 1.36852
17 Stretch C14 H20 1.07586
18 Stretch C15 N16 1.45009
19 Stretch N16 O17 1.23643
20 Stretch N16 O18 1.24131
21 Bend C2 C1 C5 124.19678
22 Bend C2 C1 C15 124.14563
23 Bend C5 C1 C15 111.52690
24 Bend C1 C2 H3 120.57169
25 Bend C1 C2 H4 120.56147
26 Bend H3 C2 H4 118.85575
27 Bend C1 C5 N6 122.42804
28 Bend C1 C5 C9 123.20003
29 Bend N6 C5 C9 114.37183
30 Bend C5 N6 O7 119.34113
31 Bend C5 N6 O8 118.78590
32 Bend O7 N6 O8 121.87019
33 Bend C5 C9 C10 120.91621
34 Bend C5 C9 H19 119.37213
35 Bend C10 C9 H19 119.69731
36 Bend C9 C10 N11 120.10266
37 Bend C9 C10 C14 119.72550
38 Bend N11 C10 C14 120.10181
39 Bend C10 N11 O12 118.62872
40 Bend C10 N11 O13 118.62407
41 Bend O12 N11 O13 122.74685
42 Bend C10 C14 C15 120.89795
43 Bend C10 C14 H20 119.69844
44 Bend C15 C14 H20 119.38967
45 Bend C1 C15 C14 123.22309
46 Bend C1 C15 N16 122.41068
47 Bend C14 C15 N16 114.36615
48 Bend C15 N16 O17 119.33991
49 Bend C15 N16 O18 118.77184
50 Bend O17 N16 O18 121.88531
51 Dihedral C1 C5 N6 O7 -13.52491
52 Dihedral C1 C5 N6 O8 167.06952
53 Dihedral C1 C5 C9 C10 3.13953
54 Dihedral C1 C5 C9 H19 -178.24306
55 Dihedral C1 C15 C14 C10 -3.12928
56 Dihedral C1 C15 C14 H20 178.23360
57 Dihedral C1 C15 N16 O17 13.99715
58 Dihedral C1 C15 N16 O18 -166.61530
59 Dihedral C2 C1 C5 N6 -11.48676
60 Dihedral C2 C1 C5 C9 168.39674
61 Dihedral C2 C1 C15 C14 -168.40304
62 Dihedral C2 C1 C15 N16 11.48291
63 Dihedral H3 C2 C1 C5 2.82977
64 Dihedral H3 C2 C1 C15 178.31829
65 Dihedral H4 C2 C1 C5 -178.39551
66 Dihedral H4 C2 C1 C15 -2.90699
67 Dihedral C5 C1 C15 C14 7.58653
68 Dihedral C5 C1 C15 N16 -172.52753
69 Dihedral C5 C9 C10 N11 179.20213
70 Dihedral C5 C9 C10 C14 2.24181
71 Dihedral N6 C5 C1 C15 172.52611
72 Dihedral N6 C5 C9 C10 -176.96842
73 Dihedral N6 C5 C9 H19 1.64899
74 Dihedral O7 N6 C5 C9 166.58210
75 Dihedral O8 N6 C5 C9 -12.82347
76 Dihedral C9 C5 C1 C15 -7.59038
77 Dihedral C9 C10 N11 O12 1.74888
78 Dihedral C9 C10 N11 O13 -178.46043
79 Dihedral C9 C10 C14 C15 -2.24723
80 Dihedral C9 C10 C14 H20 176.38572
81 Dihedral C10 C14 C15 N16 176.97643
82 Dihedral N11 C10 C9 H19 0.58917
83 Dihedral N11 C10 C14 C15 -179.20757
84 Dihedral N11 C10 C14 H20 -0.57462
85 Dihedral O12 N11 C10 C14 178.69768
86 Dihedral O13 N11 C10 C14 -1.51163
87 Dihedral C14 C10 C9 H19 -176.37114
88 Dihedral C14 C15 N16 O17 -166.10759
89 Dihedral C14 C15 N16 O18 13.27995
90 Dihedral N16 C15 C14 H20 -1.66069
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73401
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/h2-3H,1H2
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2]
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO-SMD:o-cresol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.93 eV
---- ----
--- -- ---
--- -- ---
- - - - --
--- -- ---
--- -- ---
- - - - --
--- -- ---
- - - - --
- - - - --
-- -- -- -
7 - - - -
9 - - - -
6 - - - -
10 - - - -
10 - - - -
12 - - - -
9 - - - -
8 - - - -
7 - - - -
- - - - --
9 - - - -
8 - - - -
7 - - - -
12 - - - -
7 - - - -
14 - - - -
14 - - - -
17 - - - -
16 - - - -
8 - - - -
- - - - --
--- -- --- LUMO= -2.84 eV
HOMO= -5.37 eV ++++++++++
11 + + + +
++ ++ ++ +
++++ ++++
9 + + + +
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-33.25 eV +++ ++ +++
spin eig occ ---------------------------- restricted -33.25 2.00 restricted -33.24 2.00 restricted -33.09 2.00 restricted -28.47 2.00 restricted -28.46 2.00 restricted -28.35 2.00 restricted -24.57 2.00 restricted -22.70 2.00 restricted -22.68 2.00 restricted -20.54 2.00 restricted -19.81 2.00 restricted -19.23 2.00 restricted -17.25 2.00 restricted -16.11 2.00 restricted -16.08 2.00 restricted -15.36 2.00 restricted -14.66 2.00 restricted -14.52 2.00 restricted -14.42 2.00 restricted -14.36 2.00 restricted -14.29 2.00 restricted -14.27 2.00 restricted -13.87 2.00 restricted -13.87 2.00 restricted -13.13 2.00 restricted -13.05 2.00 restricted -11.21 2.00 restricted -11.17 2.00 restricted -10.57 2.00 restricted -10.33 2.00 restricted -8.95 2.00 restricted -8.71 2.00 restricted -8.69 2.00 restricted -8.67 2.00 restricted -8.58 2.00 restricted -8.46 2.00 restricted -8.32 2.00 restricted -8.05 2.00 restricted -8.00 2.00 restricted -7.96 2.00 restricted -7.71 2.00 restricted -5.37 2.00 restricted -2.84 0.00 restricted -2.65 0.00 restricted -1.55 0.00 restricted 0.21 0.00 restricted 0.27 0.00 restricted 0.53 0.00 restricted 0.76 0.00 restricted 0.78 0.00 restricted 1.34 0.00 restricted 1.39 0.00 restricted 1.60 0.00 restricted 1.81 0.00 restricted 2.28 0.00 restricted 2.28 0.00 restricted 2.59 0.00 restricted 2.65 0.00 restricted 2.97 0.00 restricted 3.10 0.00 restricted 3.21 0.00 restricted 3.44 0.00 restricted 3.51 0.00 restricted 3.57 0.00 restricted 3.73 0.00 restricted 3.81 0.00 restricted 4.04 0.00 restricted 4.05 0.00 restricted 4.30 0.00 restricted 4.31 0.00 restricted 4.47 0.00 restricted 4.59 0.00 restricted 4.76 0.00 restricted 4.76 0.00 restricted 4.98 0.00 restricted 5.11 0.00 restricted 5.13 0.00 restricted 5.22 0.00 restricted 5.46 0.00 restricted 5.53 0.00 restricted 5.54 0.00 restricted 5.78 0.00 restricted 5.83 0.00 restricted 5.93 0.00 restricted 6.03 0.00 restricted 6.21 0.00 restricted 6.41 0.00 restricted 6.45 0.00 restricted 6.47 0.00 restricted 6.83 0.00 restricted 6.97 0.00 restricted 7.18 0.00 restricted 7.37 0.00 restricted 7.42 0.00 restricted 7.51 0.00 restricted 7.55 0.00 restricted 8.15 0.00 restricted 8.19 0.00 restricted 8.30 0.00 restricted 8.40 0.00 restricted 8.44 0.00 restricted 8.60 0.00 restricted 8.63 0.00 restricted 8.94 0.00 restricted 8.95 0.00 restricted 9.12 0.00 restricted 9.25 0.00 restricted 9.39 0.00 restricted 9.45 0.00 restricted 9.45 0.00 restricted 9.60 0.00 restricted 9.90 0.00 restricted 10.02 0.00 restricted 10.17 0.00 restricted 10.24 0.00 restricted 10.55 0.00 restricted 10.57 0.00 restricted 10.77 0.00 restricted 11.08 0.00 restricted 11.18 0.00 restricted 11.54 0.00 restricted 11.62 0.00 restricted 12.17 0.00 restricted 12.72 0.00 restricted 12.84 0.00 restricted 12.99 0.00 restricted 13.23 0.00 restricted 13.44 0.00 restricted 13.68 0.00 restricted 14.05 0.00 restricted 14.17 0.00 restricted 14.32 0.00 restricted 14.60 0.00 restricted 14.62 0.00 restricted 14.64 0.00 restricted 14.83 0.00 restricted 15.08 0.00 restricted 15.08 0.00 restricted 15.74 0.00 restricted 16.00 0.00 restricted 16.37 0.00 restricted 16.73 0.00 restricted 16.93 0.00 restricted 17.08 0.00 restricted 17.09 0.00 restricted 17.55 0.00 restricted 18.01 0.00 restricted 18.42 0.00 restricted 18.50 0.00 restricted 18.85 0.00 restricted 18.91 0.00 restricted 19.16 0.00 restricted 19.17 0.00 restricted 19.46 0.00 restricted 19.58 0.00 restricted 19.63 0.00 restricted 20.12 0.00 restricted 20.37 0.00 restricted 20.56 0.00 restricted 20.92 0.00 restricted 21.16 0.00 restricted 21.43 0.00 restricted 21.65 0.00 restricted 22.21 0.00 restricted 22.40 0.00 restricted 22.93 0.00 restricted 23.07 0.00 restricted 23.63 0.00 restricted 23.77 0.00 restricted 24.05 0.00 restricted 24.13 0.00 restricted 24.15 0.00 restricted 24.98 0.00 restricted 25.49 0.00 restricted 25.64 0.00 restricted 26.17 0.00 restricted 26.45 0.00 restricted 26.70 0.00 restricted 26.94 0.00 restricted 27.13 0.00 restricted 27.18 0.00 restricted 27.65 0.00 restricted 27.86 0.00 restricted 28.10 0.00 restricted 28.55 0.00 restricted 28.66 0.00 restricted 29.10 0.00 restricted 29.24 0.00 restricted 29.47 0.00 restricted 29.52 0.00 restricted 29.68 0.00 restricted 29.75 0.00 restricted 29.93 0.00 restricted 30.09 0.00 restricted 30.24 0.00 restricted 30.27 0.00 restricted 30.68 0.00 restricted 30.73 0.00 restricted 31.11 0.00 restricted 31.25 0.00 restricted 31.49 0.00 restricted 31.50 0.00 restricted 31.76 0.00 restricted 32.13 0.00 restricted 32.21 0.00 restricted 32.47 0.00 restricted 32.78 0.00 restricted 32.94 0.00 restricted 33.02 0.00 restricted 33.29 0.00 restricted 33.43 0.00 restricted 33.62 0.00 restricted 33.79 0.00 restricted 33.96 0.00 restricted 34.46 0.00 restricted 34.48 0.00 restricted 35.01 0.00 restricted 35.08 0.00 restricted 35.28 0.00 restricted 35.54 0.00 restricted 35.67 0.00 restricted 35.79 0.00 restricted 35.92 0.00 restricted 36.22 0.00 restricted 36.51 0.00 restricted 36.97 0.00 restricted 37.02 0.00 restricted 37.12 0.00 restricted 37.47 0.00 restricted 38.02 0.00 restricted 38.17 0.00 restricted 38.43 0.00 restricted 38.68 0.00 restricted 38.79 0.00 restricted 39.16 0.00 restricted 39.43 0.00 restricted 39.49 0.00 restricted 39.76 0.00 restricted 40.09 0.00 restricted 40.28 0.00 restricted 41.09 0.00 restricted 41.49 0.00 restricted 41.62 0.00 restricted 41.75 0.00 restricted 42.00 0.00 restricted 42.69 0.00 restricted 43.08 0.00 restricted 43.80 0.00 restricted 44.02 0.00 restricted 44.35 0.00 restricted 44.66 0.00 restricted 44.93 0.00 restricted 45.45 0.00 restricted 45.91 0.00 restricted 46.80 0.00 restricted 47.36 0.00 restricted 47.67 0.00 restricted 47.92 0.00 restricted 48.20 0.00 restricted 49.08 0.00 restricted 49.97 0.00 restricted 50.03 0.00 restricted 50.78 0.00 restricted 50.85 0.00 restricted 51.57 0.00 restricted 52.18 0.00 restricted 52.40 0.00 restricted 52.65 0.00 restricted 52.96 0.00 restricted 52.98 0.00 restricted 55.02 0.00 restricted 55.31 0.00 restricted 56.54 0.00 restricted 56.98 0.00 restricted 57.06 0.00 restricted 57.48 0.00 restricted 58.08 0.00 restricted 58.52 0.00 restricted 59.10 0.00 restricted 59.77 0.00 restricted 60.30 0.00 restricted 61.32 0.00 restricted 62.06 0.00 restricted 62.31 0.00 restricted 63.09 0.00 restricted 64.03 0.00 restricted 67.56 0.00 restricted 67.93 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -45.4 cm-1 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.00 14.99 54.00 50.00 52.60 14.60 54.00 100.00 51.94 13.94 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 = 76.465 kcal/mol ( 0.121856) vibrational contribution to enthalpy correction = 82.293 kcal/mol ( 0.131142) vibrational contribution to Entropy = 36.662 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 = 0.131145 kcal/mol ( 82.295 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132243 kcal/mol ( 82.984 kcal/mol)
- vibrational DOS Entropy = 0.000059 ( 36.802 cal/mol-k)
- model vibrational DOS Entropy = 0.000062 ( 38.926 cal/mol-k)
- original gas Energy = -884.826254 (-555236.853 kcal/mol)
- original gas Enthalpy = -884.691337 (-555152.191 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.691334 (-555152.189 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -884.690236 (-555151.500 kcal/mol, delta= 0.691)
- original gas Entropy = 0.000178 ( 111.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.583 cal/mol-k,delta= 0.140)
- model DOS gas Entropy = 0.000181 ( 113.707 cal/mol-k,delta= 2.264)
- original gas Free Energy = -884.744287 (-555185.418 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.744350 (-555185.457 kcal/mol, delta= -0.040)
- model DOS gas Free Energy = -884.744262 (-555185.402 kcal/mol, delta= 0.016)
- original sol Free Energy = -884.791697 (-555215.168 kcal/mol)
- unadjusted DOS sol Free Energy = -884.791760 (-555215.207 kcal/mol)
- model DOS sol Free Energy = -884.791671 (-555215.152 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.130897 kcal/mol ( 82.139 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132458 kcal/mol ( 83.119 kcal/mol)
- vibrational DOS Entropy = 0.000059 ( 37.070 cal/mol-k)
- model vibrational DOS Entropy = 0.000064 ( 40.159 cal/mol-k)
- original gas Energy = -884.826254 (-555236.853 kcal/mol)
- original gas Enthalpy = -884.691337 (-555152.191 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.691582 (-555152.345 kcal/mol, delta= -0.154)
- model DOS gas Enthalpy = -884.690021 (-555151.365 kcal/mol, delta= 0.826)
- original gas Entropy = 0.000178 ( 111.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.851 cal/mol-k,delta= 0.408)
- model DOS gas Entropy = 0.000183 ( 114.940 cal/mol-k,delta= 3.497)
- original gas Free Energy = -884.744287 (-555185.418 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.744726 (-555185.693 kcal/mol, delta= -0.276)
- model DOS gas Free Energy = -884.744633 (-555185.635 kcal/mol, delta= -0.217)
- original sol Free Energy = -884.791697 (-555215.168 kcal/mol)
- unadjusted DOS sol Free Energy = -884.792136 (-555215.443 kcal/mol)
- model DOS sol Free Energy = -884.792042 (-555215.385 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.130524 kcal/mol ( 81.905 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132857 kcal/mol ( 83.369 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.529 cal/mol-k)
- model vibrational DOS Entropy = 0.000062 ( 38.859 cal/mol-k)
- original gas Energy = -884.826254 (-555236.853 kcal/mol)
- original gas Enthalpy = -884.691337 (-555152.191 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.691954 (-555152.579 kcal/mol, delta= -0.388)
- model DOS gas Enthalpy = -884.689622 (-555151.115 kcal/mol, delta= 1.076)
- original gas Entropy = 0.000178 ( 111.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 109.310 cal/mol-k,delta= -2.133)
- model DOS gas Entropy = 0.000181 ( 113.640 cal/mol-k,delta= 2.197)
- original gas Free Energy = -884.744287 (-555185.418 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.743891 (-555185.169 kcal/mol, delta= 0.249)
- model DOS gas Free Energy = -884.743616 (-555184.997 kcal/mol, delta= 0.421)
- original sol Free Energy = -884.791697 (-555215.168 kcal/mol)
- unadjusted DOS sol Free Energy = -884.791301 (-555214.919 kcal/mol)
- model DOS sol Free Energy = -884.791026 (-555214.747 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -45.430 0.506
2 -0.000 0.090
3 -0.000 0.186
4 -0.000 0.115
5 -0.000 0.203
6 0.000 0.073
7 0.000 0.147
8 42.080 0.289
9 56.910 0.148
10 74.630 0.003
11 130.820 1.096
12 140.120 0.023
13 213.470 0.275
14 218.260 0.128
15 300.400 0.576
16 332.170 0.017
17 344.160 0.118
18 358.230 0.160
19 380.960 0.420
20 436.780 0.296
21 451.330 2.146
22 481.730 0.556
23 508.490 1.051
24 562.920 0.852
25 657.010 1.876
26 673.580 0.725
27 696.010 0.180
28 714.540 0.320
29 735.520 1.160
30 762.420 1.657
31 779.160 0.126
32 780.560 0.027
33 822.100 0.572
34 828.380 0.848
35 884.360 3.810
36 888.000 1.900
37 967.720 4.225
38 971.370 3.008
39 982.420 0.276
40 1016.270 18.800
41 1083.870 17.884
42 1184.340 0.469
43 1213.870 7.828
44 1244.330 195.388
45 1263.990 143.117
46 1341.440 1.755
47 1354.560 33.995
48 1365.330 1.137
49 1431.810 15.713
50 1449.320 13.966
51 1481.720 0.692
52 1515.710 16.138
53 1532.990 0.067
54 1552.870 32.295
55 1587.490 0.224
56 1649.750 30.126
57 3233.190 3.287
58 3253.610 1.686
59 3274.460 35.223
60 3306.400 0.027
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RJHXDPSAGCSDQH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
13459 -50.597 -50.169 -51.396 27.568 -23.828 AB + C --> AC + B "[CH2]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2]c1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
3089 281.652 281.808 279.690 -119.937 159.753 AB + C --> AC + B "O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + O ^{-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.