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 = 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} ^{0} mult{2} are: 64537
Use id=% instead of esmiles to print other entries.
mformula = C7H4N3O6
iupac = 2-methyl-1,3,5-trinitrobenzene doublet radical
PubChem = 8376
PubChem LCSS = 8376
cas = 118-96-7
kegg = C16391
synonyms = 2,4,6-TRINITROTOLUENE; Trinitrotoluene; Trotyl; s-Trinitrotoluol; 2-Methyl-1,3,5-trinitrobenzene; s-Trinitrotoluene; 118-96-7; 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; C16391; 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 = 64537
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-862304-2021-11-2-19:37:3 (download)
lumo-alpha.cube-862304-2021-11-2-19:37:3 (download)
homo-alpha.cube-862304-2021-11-2-19:37:3 (download)
homo-beta.cube-862304-2021-11-2-19:37:3 (download)
cosmo.xyz-862304-2021-11-2-19:37:3 (download)
mo_orbital_nwchemarrows-2022-3-31-4-28-135413.out-41976-2022-3-31-6:37:5 (download)
image_resset: api/image_reset/64537
Calculation performed by Eric Bylaska - arrow4.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 86499.400000 seconds (1 days 0 hours 1 minutes 39 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 64537
iupac = 2-methyl-1,3,5-trinitrobenzene doublet radical
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} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -884.688455 Hartrees
enthalpy correct.= 0.135939 Hartrees
entropy = 117.541 cal/mol-K
solvation energy = -16.626 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.724 kcal/mol
Honig cavity dispersion = 9.320 kcal/mol
ASA solvent accesible surface area = 372.814 Angstrom2
ASA solvent accesible volume = 361.785 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 1.39275
2 Stretch C1 C5 1.43718
3 Stretch C1 C15 1.43719
4 Stretch C2 H3 1.07503
5 Stretch C2 H4 1.07502
6 Stretch C5 N6 1.47866
7 Stretch C5 C9 1.37400
8 Stretch N6 O7 1.22200
9 Stretch N6 O8 1.22375
10 Stretch C9 C10 1.38900
11 Stretch C9 H19 1.07782
12 Stretch C10 N11 1.46891
13 Stretch C10 C14 1.38900
14 Stretch N11 O12 1.22396
15 Stretch N11 O13 1.22395
16 Stretch C14 C15 1.37401
17 Stretch C14 H20 1.07782
18 Stretch C15 N16 1.47867
19 Stretch N16 O17 1.22376
20 Stretch N16 O18 1.22201
21 Bend C2 C1 C5 123.15415
22 Bend C2 C1 C15 123.16102
23 Bend C5 C1 C15 113.47919
24 Bend C1 C2 H3 120.71473
25 Bend C1 C2 H4 120.71682
26 Bend H3 C2 H4 118.56706
27 Bend C1 C5 N6 121.14566
28 Bend C1 C5 C9 123.66811
29 Bend N6 C5 C9 115.18623
30 Bend C5 N6 O7 116.74489
31 Bend C5 N6 O8 117.93643
32 Bend O7 N6 O8 125.29989
33 Bend C5 C9 C10 118.84167
34 Bend C5 C9 H19 120.70617
35 Bend C10 C9 H19 120.45164
36 Bend C9 C10 N11 119.26452
37 Bend C9 C10 C14 121.46981
38 Bend N11 C10 C14 119.26565
39 Bend C10 N11 O12 117.23015
40 Bend C10 N11 O13 117.22600
41 Bend O12 N11 O13 125.54385
42 Bend C10 C14 C15 118.84328
43 Bend C10 C14 H20 120.45199
44 Bend C15 C14 H20 120.70420
45 Bend C1 C15 C14 123.66606
46 Bend C1 C15 N16 121.14897
47 Bend C14 C15 N16 115.18496
48 Bend C15 N16 O17 117.93635
49 Bend C15 N16 O18 116.74326
50 Bend O17 N16 O18 125.30163
51 Dihedral C1 C5 N6 O7 -144.38109
52 Dihedral C1 C5 N6 O8 37.11105
53 Dihedral C1 C5 C9 C10 -1.49149
54 Dihedral C1 C5 C9 H19 178.76931
55 Dihedral C1 C15 C14 C10 1.49035
56 Dihedral C1 C15 C14 H20 -178.77111
57 Dihedral C1 C15 N16 O17 -37.06404
58 Dihedral C1 C15 N16 O18 144.42707
59 Dihedral C2 C1 C5 N6 6.51724
60 Dihedral C2 C1 C5 C9 -173.45393
61 Dihedral C2 C1 C15 C14 173.45415
62 Dihedral C2 C1 C15 N16 -6.51759
63 Dihedral H3 C2 C1 C5 -2.99290
64 Dihedral H3 C2 C1 C15 -177.43954
65 Dihedral H4 C2 C1 C5 177.44084
66 Dihedral H4 C2 C1 C15 2.99421
67 Dihedral C5 C1 C15 C14 -1.47820
68 Dihedral C5 C1 C15 N16 178.55005
69 Dihedral C5 C9 C10 N11 -178.65087
70 Dihedral C5 C9 C10 C14 1.39150
71 Dihedral N6 C5 C1 C15 -178.55001
72 Dihedral N6 C5 C9 C10 178.53577
73 Dihedral N6 C5 C9 H19 -1.20342
74 Dihedral O7 N6 C5 C9 35.59240
75 Dihedral O8 N6 C5 C9 -142.91546
76 Dihedral C9 C5 C1 C15 1.47882
77 Dihedral C9 C10 N11 O12 -179.97241
78 Dihedral C9 C10 N11 O13 0.00562
79 Dihedral C9 C10 C14 C15 -1.39098
80 Dihedral C9 C10 C14 H20 178.86980
81 Dihedral C10 C14 C15 N16 -178.53638
82 Dihedral N11 C10 C9 H19 1.08901
83 Dihedral N11 C10 C14 C15 178.65139
84 Dihedral N11 C10 C14 H20 -1.08783
85 Dihedral O12 N11 C10 C14 -0.01384
86 Dihedral O13 N11 C10 C14 179.96419
87 Dihedral C14 C10 C9 H19 -178.86862
88 Dihedral C14 C15 N16 O17 142.96195
89 Dihedral C14 C15 N16 O18 -35.54694
90 Dihedral N16 C15 C14 H20 1.20217
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 64537
iupac = 2-methyl-1,3,5-trinitrobenzene doublet radical
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} ^{0} mult{2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 67.83 eV --- -- --- 67.86 eV
---------- ----------
--- -- --- --- -- ---
--- -- --- --- -- ---
---------- ----------
6 - - - - 6 - - - -
--- -- --- --- -- ---
---- ---- ---- ----
- - - - -- - - - - --
-- -- -- - -- -- -- -
- - - - -- - - - - --
- - - - -- - - - - --
- - - - -- - - - - --
6 - - - - 7 - - - -
8 - - - - 7 - - - -
8 - - - - 8 - - - -
6 - - - - 7 - - - -
15 - - - - 14 - - - -
12 - - - - 12 - - - -
8 - - - - 8 - - - -
8 - - - - 8 - - - -
-- -- -- - -- -- -- -
7 - - - - 8 - - - -
9 - - - - 8 - - - -
10 - - - - 10 - - - -
7 - - - - 7 - - - -
9 - - - - 9 - - - -
9 - - - - 9 - - - -
18 - - - - 18 - - - -
13 - - - - 13 - - - -
16 - - - - 17 - - - -
15 - - - - 15 - - - -
9 - - - - 9 - - - -
--- -- --- ---- ----
--- -- ---LUMO= -3.38 eV --- -- ---
----------LUMO= -4.47 eV
HOMO= -6.59 eV++++++++++ HOMO= -8.28 eV++++++++++
11 + + + + 10 + + + +
++ ++ ++ + ++ ++ ++ +
++++ ++++ ++++ ++++
9 + + + + 9 + + + +
+++ ++ +++ +++ ++ +++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
+++ ++ +++ +++ ++ +++
-34.60 eV+++ ++ +++ -34.58 eV+++ ++ +++
spin eig occ ---------------------------- alpha -34.60 1.00 alpha -34.60 1.00 alpha -34.49 1.00 alpha -29.93 1.00 alpha -29.92 1.00 alpha -29.83 1.00 alpha -25.67 1.00 alpha -23.67 1.00 alpha -23.57 1.00 alpha -21.58 1.00 alpha -20.62 1.00 alpha -20.09 1.00 alpha -18.55 1.00 alpha -17.17 1.00 alpha -17.08 1.00 alpha -16.44 1.00 alpha -16.00 1.00 alpha -15.72 1.00 alpha -15.56 1.00 alpha -15.41 1.00 alpha -15.30 1.00 alpha -15.30 1.00 alpha -14.93 1.00 alpha -14.81 1.00 alpha -14.20 1.00 alpha -14.07 1.00 alpha -12.32 1.00 alpha -12.18 1.00 alpha -11.80 1.00 alpha -11.51 1.00 alpha -9.94 1.00 alpha -9.76 1.00 alpha -9.75 1.00 alpha -9.67 1.00 alpha -9.59 1.00 alpha -9.57 1.00 alpha -9.54 1.00 alpha -9.37 1.00 alpha -9.12 1.00 alpha -9.06 1.00 alpha -8.49 1.00 alpha -6.59 1.00 alpha -3.38 0.00 alpha -3.30 0.00 alpha -2.94 0.00 alpha -1.10 0.00 alpha -0.43 0.00 alpha -0.11 0.00 alpha 0.34 0.00 alpha 0.36 0.00 alpha 0.87 0.00 alpha 0.96 0.00 alpha 1.15 0.00 alpha 1.39 0.00 alpha 1.78 0.00 alpha 1.92 0.00 alpha 1.97 0.00 alpha 2.20 0.00 alpha 2.43 0.00 alpha 2.54 0.00 alpha 2.67 0.00 alpha 2.92 0.00 alpha 2.93 0.00 alpha 2.98 0.00 alpha 3.24 0.00 alpha 3.30 0.00 alpha 3.43 0.00 alpha 3.50 0.00 alpha 3.58 0.00 alpha 3.83 0.00 alpha 3.91 0.00 alpha 4.00 0.00 alpha 4.19 0.00 alpha 4.25 0.00 alpha 4.40 0.00 alpha 4.45 0.00 alpha 4.48 0.00 alpha 4.67 0.00 alpha 4.79 0.00 alpha 4.88 0.00 alpha 5.17 0.00 alpha 5.18 0.00 alpha 5.26 0.00 alpha 5.27 0.00 alpha 5.49 0.00 alpha 5.63 0.00 alpha 5.94 0.00 alpha 6.07 0.00 alpha 6.32 0.00 alpha 6.43 0.00 alpha 6.44 0.00 alpha 6.73 0.00 alpha 6.77 0.00 alpha 6.83 0.00 alpha 6.94 0.00 alpha 7.15 0.00 alpha 7.54 0.00 alpha 7.64 0.00 alpha 7.68 0.00 alpha 7.81 0.00 alpha 7.91 0.00 alpha 8.27 0.00 alpha 8.28 0.00 alpha 8.32 0.00 alpha 8.47 0.00 alpha 8.50 0.00 alpha 8.64 0.00 alpha 8.64 0.00 alpha 8.82 0.00 alpha 8.92 0.00 alpha 8.99 0.00 alpha 9.31 0.00 alpha 9.49 0.00 alpha 9.54 0.00 alpha 9.75 0.00 alpha 9.79 0.00 alpha 9.90 0.00 alpha 10.21 0.00 alpha 10.22 0.00 alpha 10.53 0.00 alpha 10.68 0.00 alpha 11.10 0.00 alpha 11.46 0.00 alpha 11.68 0.00 alpha 12.16 0.00 alpha 12.24 0.00 alpha 12.33 0.00 alpha 12.36 0.00 alpha 12.92 0.00 alpha 12.97 0.00 alpha 13.32 0.00 alpha 13.46 0.00 alpha 13.78 0.00 alpha 13.81 0.00 alpha 13.98 0.00 alpha 14.07 0.00 alpha 14.20 0.00 alpha 14.85 0.00 alpha 15.01 0.00 alpha 15.23 0.00 alpha 15.66 0.00 alpha 16.08 0.00 alpha 16.19 0.00 alpha 16.38 0.00 alpha 16.80 0.00 alpha 16.84 0.00 alpha 17.41 0.00 alpha 17.71 0.00 alpha 17.86 0.00 alpha 18.03 0.00 alpha 18.05 0.00 alpha 18.13 0.00 alpha 18.29 0.00 alpha 18.55 0.00 alpha 18.75 0.00 alpha 18.99 0.00 alpha 19.07 0.00 alpha 19.32 0.00 alpha 19.63 0.00 alpha 20.07 0.00 alpha 20.51 0.00 alpha 20.60 0.00 alpha 20.80 0.00 alpha 21.20 0.00 alpha 21.69 0.00 alpha 22.00 0.00 alpha 22.17 0.00 alpha 22.28 0.00 alpha 22.57 0.00 alpha 22.88 0.00 alpha 23.23 0.00 alpha 23.57 0.00 alpha 23.89 0.00 alpha 24.03 0.00 alpha 25.03 0.00 alpha 25.17 0.00 alpha 25.61 0.00 alpha 25.78 0.00 alpha 26.10 0.00 alpha 26.28 0.00 alpha 26.66 0.00 alpha 26.71 0.00 alpha 27.09 0.00 alpha 27.13 0.00 alpha 27.71 0.00 alpha 27.82 0.00 alpha 28.08 0.00 alpha 28.49 0.00 alpha 28.69 0.00 alpha 28.86 0.00 alpha 29.19 0.00 alpha 29.38 0.00 alpha 29.41 0.00 alpha 29.72 0.00 alpha 29.80 0.00 alpha 29.98 0.00 alpha 30.15 0.00 alpha 30.31 0.00 alpha 30.64 0.00 alpha 30.68 0.00 alpha 31.04 0.00 alpha 31.17 0.00 alpha 31.39 0.00 alpha 31.49 0.00 alpha 31.51 0.00 alpha 31.61 0.00 alpha 31.67 0.00 alpha 31.74 0.00 alpha 31.98 0.00 alpha 32.37 0.00 alpha 32.51 0.00 alpha 32.66 0.00 alpha 32.74 0.00 alpha 32.80 0.00 alpha 33.06 0.00 alpha 33.27 0.00 alpha 33.32 0.00 alpha 33.88 0.00 alpha 34.18 0.00 alpha 34.41 0.00 alpha 34.69 0.00 alpha 34.75 0.00 alpha 35.35 0.00 alpha 35.59 0.00 alpha 35.67 0.00 alpha 35.90 0.00 alpha 35.99 0.00 alpha 36.53 0.00 alpha 36.66 0.00 alpha 36.92 0.00 alpha 37.34 0.00 alpha 37.60 0.00 alpha 37.75 0.00 alpha 37.84 0.00 alpha 38.46 0.00 alpha 38.90 0.00 alpha 39.01 0.00 alpha 39.45 0.00 alpha 39.59 0.00 alpha 39.92 0.00 alpha 40.46 0.00 alpha 40.48 0.00 alpha 40.97 0.00 alpha 41.01 0.00 alpha 41.05 0.00 alpha 41.76 0.00 alpha 42.21 0.00 alpha 43.12 0.00 alpha 43.15 0.00 alpha 43.71 0.00 alpha 43.84 0.00 alpha 44.26 0.00 alpha 44.94 0.00 alpha 45.07 0.00 alpha 45.16 0.00 alpha 46.39 0.00 alpha 47.28 0.00 alpha 47.41 0.00 alpha 47.60 0.00 alpha 47.86 0.00 alpha 48.84 0.00 alpha 49.19 0.00 alpha 49.51 0.00 alpha 49.99 0.00 alpha 50.45 0.00 alpha 50.53 0.00 alpha 50.70 0.00 alpha 51.26 0.00 alpha 51.94 0.00 alpha 52.49 0.00 alpha 54.01 0.00 alpha 54.43 0.00 alpha 55.62 0.00 alpha 56.07 0.00 alpha 56.43 0.00 alpha 56.67 0.00 alpha 56.92 0.00 alpha 57.43 0.00 alpha 58.01 0.00 alpha 58.25 0.00 alpha 59.49 0.00 alpha 61.02 0.00 alpha 61.72 0.00 alpha 62.23 0.00 alpha 62.74 0.00 alpha 63.23 0.00 alpha 64.18 0.00 alpha 65.97 0.00 alpha 67.64 0.00 alpha 67.71 0.00 alpha 67.83 0.00 beta -34.58 1.00 beta -34.58 1.00 beta -34.45 1.00 beta -29.90 1.00 beta -29.89 1.00 beta -29.77 1.00 beta -25.58 1.00 beta -23.52 1.00 beta -23.46 1.00 beta -21.30 1.00 beta -20.58 1.00 beta -20.12 1.00 beta -18.27 1.00 beta -17.13 1.00 beta -17.02 1.00 beta -16.39 1.00 beta -15.96 1.00 beta -15.66 1.00 beta -15.46 1.00 beta -15.37 1.00 beta -15.26 1.00 beta -15.25 1.00 beta -14.90 1.00 beta -14.79 1.00 beta -14.11 1.00 beta -14.02 1.00 beta -12.25 1.00 beta -12.08 1.00 beta -11.58 1.00 beta -11.45 1.00 beta -9.86 1.00 beta -9.66 1.00 beta -9.58 1.00 beta -9.56 1.00 beta -9.49 1.00 beta -9.48 1.00 beta -9.32 1.00 beta -9.31 1.00 beta -9.09 1.00 beta -8.76 1.00 beta -8.28 1.00 beta -4.47 0.00 beta -3.35 0.00 beta -3.16 0.00 beta -2.40 0.00 beta -0.93 0.00 beta -0.11 0.00 beta -0.04 0.00 beta 0.36 0.00 beta 0.37 0.00 beta 0.92 0.00 beta 0.96 0.00 beta 1.16 0.00 beta 1.48 0.00 beta 1.89 0.00 beta 1.92 0.00 beta 2.02 0.00 beta 2.21 0.00 beta 2.48 0.00 beta 2.57 0.00 beta 2.69 0.00 beta 2.94 0.00 beta 2.97 0.00 beta 3.09 0.00 beta 3.23 0.00 beta 3.33 0.00 beta 3.51 0.00 beta 3.53 0.00 beta 3.67 0.00 beta 3.85 0.00 beta 3.97 0.00 beta 4.11 0.00 beta 4.22 0.00 beta 4.30 0.00 beta 4.42 0.00 beta 4.48 0.00 beta 4.49 0.00 beta 4.69 0.00 beta 4.79 0.00 beta 4.90 0.00 beta 5.18 0.00 beta 5.21 0.00 beta 5.26 0.00 beta 5.29 0.00 beta 5.51 0.00 beta 5.65 0.00 beta 6.01 0.00 beta 6.10 0.00 beta 6.32 0.00 beta 6.44 0.00 beta 6.48 0.00 beta 6.79 0.00 beta 6.80 0.00 beta 6.85 0.00 beta 6.96 0.00 beta 7.17 0.00 beta 7.55 0.00 beta 7.66 0.00 beta 7.75 0.00 beta 7.83 0.00 beta 7.94 0.00 beta 8.27 0.00 beta 8.29 0.00 beta 8.34 0.00 beta 8.48 0.00 beta 8.55 0.00 beta 8.65 0.00 beta 8.67 0.00 beta 8.86 0.00 beta 8.96 0.00 beta 9.00 0.00 beta 9.35 0.00 beta 9.52 0.00 beta 9.56 0.00 beta 9.76 0.00 beta 9.86 0.00 beta 9.95 0.00 beta 10.21 0.00 beta 10.25 0.00 beta 10.56 0.00 beta 10.68 0.00 beta 11.12 0.00 beta 11.50 0.00 beta 11.74 0.00 beta 12.18 0.00 beta 12.30 0.00 beta 12.36 0.00 beta 12.39 0.00 beta 12.93 0.00 beta 12.98 0.00 beta 13.46 0.00 beta 13.47 0.00 beta 13.83 0.00 beta 13.96 0.00 beta 14.01 0.00 beta 14.09 0.00 beta 14.29 0.00 beta 14.82 0.00 beta 15.02 0.00 beta 15.61 0.00 beta 15.99 0.00 beta 16.22 0.00 beta 16.29 0.00 beta 16.47 0.00 beta 16.88 0.00 beta 16.96 0.00 beta 17.46 0.00 beta 17.76 0.00 beta 18.01 0.00 beta 18.08 0.00 beta 18.13 0.00 beta 18.22 0.00 beta 18.35 0.00 beta 18.58 0.00 beta 18.81 0.00 beta 19.07 0.00 beta 19.27 0.00 beta 19.38 0.00 beta 19.65 0.00 beta 20.11 0.00 beta 20.54 0.00 beta 20.65 0.00 beta 20.86 0.00 beta 21.28 0.00 beta 21.73 0.00 beta 22.04 0.00 beta 22.23 0.00 beta 22.35 0.00 beta 22.62 0.00 beta 22.89 0.00 beta 23.26 0.00 beta 23.61 0.00 beta 23.91 0.00 beta 24.05 0.00 beta 25.08 0.00 beta 25.21 0.00 beta 25.68 0.00 beta 25.85 0.00 beta 26.15 0.00 beta 26.33 0.00 beta 26.68 0.00 beta 26.74 0.00 beta 27.18 0.00 beta 27.18 0.00 beta 27.72 0.00 beta 27.85 0.00 beta 28.14 0.00 beta 28.52 0.00 beta 28.74 0.00 beta 28.89 0.00 beta 29.22 0.00 beta 29.43 0.00 beta 29.47 0.00 beta 29.78 0.00 beta 29.82 0.00 beta 30.02 0.00 beta 30.16 0.00 beta 30.34 0.00 beta 30.70 0.00 beta 30.76 0.00 beta 31.06 0.00 beta 31.22 0.00 beta 31.42 0.00 beta 31.54 0.00 beta 31.58 0.00 beta 31.67 0.00 beta 31.69 0.00 beta 31.79 0.00 beta 32.09 0.00 beta 32.50 0.00 beta 32.59 0.00 beta 32.69 0.00 beta 32.77 0.00 beta 32.89 0.00 beta 33.13 0.00 beta 33.30 0.00 beta 33.37 0.00 beta 33.90 0.00 beta 34.25 0.00 beta 34.44 0.00 beta 34.72 0.00 beta 34.80 0.00 beta 35.38 0.00 beta 35.60 0.00 beta 35.80 0.00 beta 35.92 0.00 beta 36.04 0.00 beta 36.57 0.00 beta 36.69 0.00 beta 36.96 0.00 beta 37.36 0.00 beta 37.69 0.00 beta 37.85 0.00 beta 37.94 0.00 beta 38.53 0.00 beta 38.96 0.00 beta 39.11 0.00 beta 39.50 0.00 beta 39.65 0.00 beta 39.96 0.00 beta 40.51 0.00 beta 40.53 0.00 beta 41.05 0.00 beta 41.09 0.00 beta 41.09 0.00 beta 41.97 0.00 beta 42.26 0.00 beta 43.17 0.00 beta 43.17 0.00 beta 43.75 0.00 beta 43.86 0.00 beta 44.31 0.00 beta 44.98 0.00 beta 45.10 0.00 beta 45.24 0.00 beta 46.46 0.00 beta 47.33 0.00 beta 47.45 0.00 beta 47.64 0.00 beta 47.91 0.00 beta 48.87 0.00 beta 49.22 0.00 beta 49.55 0.00 beta 50.04 0.00 beta 50.54 0.00 beta 50.56 0.00 beta 50.73 0.00 beta 51.29 0.00 beta 51.95 0.00 beta 52.51 0.00 beta 54.08 0.00 beta 54.50 0.00 beta 55.70 0.00 beta 56.12 0.00 beta 56.46 0.00 beta 56.67 0.00 beta 56.95 0.00 beta 57.47 0.00 beta 58.08 0.00 beta 58.29 0.00 beta 59.55 0.00 beta 61.07 0.00 beta 61.76 0.00 beta 62.27 0.00 beta 62.76 0.00 beta 63.29 0.00 beta 64.24 0.00 beta 66.04 0.00 beta 67.69 0.00 beta 67.73 0.00 beta 67.86 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 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 54.00 16.00 54.00 50.00 53.44 15.44 54.00 100.00 52.62 14.62 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 = 76.410 kcal/mol ( 0.121767) vibrational contribution to enthalpy correction = 82.934 kcal/mol ( 0.132164) vibrational contribution to Entropy = 42.774 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 = 0.132167 kcal/mol ( 82.936 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132165 kcal/mol ( 82.935 kcal/mol)
- vibrational DOS Entropy = 0.000069 ( 43.034 cal/mol-k)
- model vibrational DOS Entropy = 0.000069 ( 43.030 cal/mol-k)
- original gas Energy = -884.688455 (-555150.383 kcal/mol)
- original gas Enthalpy = -884.552516 (-555065.080 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.552513 (-555065.078 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -884.552515 (-555065.079 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000187 ( 117.541 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000188 ( 117.801 cal/mol-k,delta= 0.260)
- model DOS gas Entropy = 0.000188 ( 117.797 cal/mol-k,delta= 0.256)
- original gas Free Energy = -884.608364 (-555100.125 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.608484 (-555100.200 kcal/mol, delta= -0.075)
- model DOS gas Free Energy = -884.608484 (-555100.200 kcal/mol, delta= -0.075)
- original sol Free Energy = -884.634859 (-555116.750 kcal/mol)
- unadjusted DOS sol Free Energy = -884.634979 (-555116.826 kcal/mol)
- model DOS sol Free Energy = -884.634979 (-555116.826 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.131794 kcal/mol ( 82.702 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132404 kcal/mol ( 83.085 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.677 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 44.035 cal/mol-k)
- original gas Energy = -884.688455 (-555150.383 kcal/mol)
- original gas Enthalpy = -884.552516 (-555065.080 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.552886 (-555065.312 kcal/mol, delta= -0.232)
- model DOS gas Enthalpy = -884.552276 (-555064.929 kcal/mol, delta= 0.150)
- original gas Entropy = 0.000187 ( 117.541 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.444 cal/mol-k,delta= -0.097)
- model DOS gas Entropy = 0.000189 ( 118.802 cal/mol-k,delta= 1.261)
- original gas Free Energy = -884.608364 (-555100.125 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.608687 (-555100.328 kcal/mol, delta= -0.203)
- model DOS gas Free Energy = -884.608723 (-555100.350 kcal/mol, delta= -0.225)
- original sol Free Energy = -884.634859 (-555116.750 kcal/mol)
- unadjusted DOS sol Free Energy = -884.635182 (-555116.954 kcal/mol)
- model DOS sol Free Energy = -884.635218 (-555116.976 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.131281 kcal/mol ( 82.380 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132815 kcal/mol ( 83.343 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 39.139 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 42.320 cal/mol-k)
- original gas Energy = -884.688455 (-555150.383 kcal/mol)
- original gas Enthalpy = -884.552516 (-555065.080 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.553399 (-555065.634 kcal/mol, delta= -0.554)
- model DOS gas Enthalpy = -884.551865 (-555064.671 kcal/mol, delta= 0.409)
- original gas Entropy = 0.000187 ( 117.541 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000182 ( 113.906 cal/mol-k,delta= -3.635)
- model DOS gas Entropy = 0.000187 ( 117.087 cal/mol-k,delta= -0.454)
- original gas Free Energy = -884.608364 (-555100.125 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.607519 (-555099.595 kcal/mol, delta= 0.530)
- model DOS gas Free Energy = -884.607497 (-555099.581 kcal/mol, delta= 0.544)
- original sol Free Energy = -884.634859 (-555116.750 kcal/mol)
- unadjusted DOS sol Free Energy = -884.634014 (-555116.221 kcal/mol)
- model DOS sol Free Energy = -884.633992 (-555116.206 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.669
2 0.000 0.082
3 0.000 0.074
4 0.000 0.082
5 0.000 0.160
6 0.000 0.195
7 30.170 0.329
8 55.880 0.375
9 62.450 0.099
10 91.330 1.417
11 116.740 1.137
12 146.230 0.555
13 175.890 0.332
14 195.840 1.545
15 290.410 0.730
16 318.970 1.133
17 322.800 0.585
18 350.740 3.098
19 364.500 0.890
20 382.260 0.927
21 441.640 0.242
22 479.390 2.216
23 526.400 0.188
24 530.280 1.169
25 557.510 2.825
26 665.310 1.360
27 668.640 0.651
28 725.620 5.106
29 731.720 6.059
30 759.560 5.283
31 784.260 0.393
32 790.420 0.541
33 832.100 2.311
34 839.530 1.341
35 887.220 7.147
36 905.260 13.637
37 948.440 11.927
38 960.230 3.319
39 962.300 0.893
40 1027.110 2.786
41 1087.500 24.957
42 1174.590 2.948
43 1224.940 7.545
44 1313.840 28.086
45 1343.310 46.946
46 1347.140 111.899
47 1367.170 55.473
48 1371.740 2.672
49 1438.770 1.914
50 1443.870 0.882
51 1517.930 22.472
52 1536.860 19.556
53 1572.710 53.212
54 1574.600 7.252
55 1607.010 53.235
56 1623.440 25.079
57 3210.270 5.076
58 3242.580 17.892
59 3246.420 26.888
60 3303.270 2.211
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.