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)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1} are: 60492
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
kegg = C16391
synonyms = 2,4,6-TRINITROTOLUENE; Trinitrotoluene; Trotyl; 2-Methyl-1,3,5-trinitrobenzene; s-Trinitrotoluol; 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; TNT-tolite [French]; Trinitrotoluen; 2,4,6-Trinitrotolueen; Trojnitrotoluen [Polish]; 1-Methyl-2,4,6-trinitrobenzene; UNII-H43RF5TRM5; NSC 36949; .alpha.-TNT; CCRIS 1299; HSDB 1146; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; EINECS 204-289-6; 2,4,6-TNT; UN0209; UN1356; H43RF5TRM5; 2,4,6-trinitrotoluene (tnt); trilit; DTXSID7024372; CHEBI:46053; 2,4,6-trinitritoluene; Trinitrotoluene or TNT, dry or wetted with < 30% water, by mass; TNL; 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; CTK8E4069; 1-methyl-2,4,6-trinitrotoluene; NSC36949; NSC-36949; ZINC14880028; AKOS001092689; DB01676; MCULE-8164226079; LS-154211; 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 or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; 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 = 60492
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-601125-2021-3-14-8:37:1 (download)
homo-restricted.cube-601125-2021-3-14-8:37:1 (download)
cosmo.xyz-601125-2021-3-14-8:37:1 (download)
mo_orbital_nwchemarrows.out-316552-2021-6-11-13:37:23 (download)
image_resset: api/image_reset/60492
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 75202.100000 seconds (0 days 20 hours 53 minutes 22 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60492
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{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -884.437962 Hartrees
enthalpy correct.= 0.138520 Hartrees
entropy = 107.697 cal/mol-K
solvation energy = -44.340 kcal/mol solvation_type = COSMO-SMD:methanol
Sitkoff cavity dispersion = 2.741 kcal/mol
Honig cavity dispersion = 9.403 kcal/mol
ASA solvent accesible surface area = 376.100 Angstrom2
ASA solvent accesible volume = 363.384 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 1.22435
2 Stretch N2 O3 1.20600
3 Stretch N2 C4 1.50487
4 Stretch C4 C5 1.38575
5 Stretch C4 C9 1.38392
6 Stretch C5 C6 1.38596
7 Stretch C6 C7 1.39181
8 Stretch C6 N14 1.50015
9 Stretch C7 C8 1.40514
10 Stretch C7 C13 1.50547
11 Stretch C8 C9 1.38571
12 Stretch C8 N10 1.46062
13 Stretch C9 H17 1.07728
14 Stretch N10 O11 1.21947
15 Stretch N10 O12 1.21759
16 Stretch C13 H18 1.08673
17 Stretch C13 H19 1.08859
18 Stretch C13 H20 1.08670
19 Stretch N14 O15 1.21601
20 Stretch N14 O16 1.21080
21 Bend O1 N2 O3 123.64883
22 Bend O1 N2 C4 117.55794
23 Bend O3 N2 C4 118.79323
24 Bend N2 C4 C5 118.59304
25 Bend N2 C4 C9 114.52712
26 Bend C5 C4 C9 126.87949
27 Bend C4 C5 C6 109.85374
28 Bend C5 C6 C7 130.47027
29 Bend C5 C6 N14 115.34970
30 Bend C7 C6 N14 114.17694
31 Bend C6 C7 C8 113.22819
32 Bend C6 C7 C13 122.29383
33 Bend C8 C7 C13 124.41229
34 Bend C7 C8 C9 122.18298
35 Bend C7 C8 N10 121.38878
36 Bend C9 C8 N10 116.42283
37 Bend C4 C9 C8 117.37129
38 Bend C4 C9 H17 122.51617
39 Bend C8 C9 H17 120.10912
40 Bend C8 N10 O11 118.44413
41 Bend C8 N10 O12 118.13875
42 Bend O11 N10 O12 123.40907
43 Bend C7 C13 H18 110.50619
44 Bend C7 C13 H19 110.58864
45 Bend C7 C13 H20 111.01863
46 Bend H18 C13 H19 108.54186
47 Bend H18 C13 H20 108.90068
48 Bend H19 C13 H20 107.18517
49 Bend C6 N14 O15 117.37418
50 Bend C6 N14 O16 118.10433
51 Bend O15 N14 O16 124.51770
52 Dihedral O1 N2 C4 C5 178.59592
53 Dihedral O1 N2 C4 C9 -1.60704
54 Dihedral N2 C4 C5 C6 -179.40290
55 Dihedral N2 C4 C9 C8 178.75054
56 Dihedral N2 C4 C9 H17 -0.57626
57 Dihedral O3 N2 C4 C5 -1.39100
58 Dihedral O3 N2 C4 C9 178.40604
59 Dihedral C4 C5 C6 C7 0.21643
60 Dihedral C4 C5 C6 N14 179.53051
61 Dihedral C4 C9 C8 C7 1.08103
62 Dihedral C4 C9 C8 N10 -178.08382
63 Dihedral C5 C4 C9 C8 -1.47225
64 Dihedral C5 C4 C9 H17 179.20095
65 Dihedral C5 C6 C7 C8 -0.49571
66 Dihedral C5 C6 C7 C13 -177.66849
67 Dihedral C5 C6 N14 O15 -106.12077
68 Dihedral C5 C6 N14 O16 74.55452
69 Dihedral C6 C5 C4 C9 0.82794
70 Dihedral C6 C7 C8 C9 -0.20758
71 Dihedral C6 C7 C8 N10 178.91629
72 Dihedral C6 C7 C13 H18 17.50016
73 Dihedral C6 C7 C13 H19 -102.70983
74 Dihedral C6 C7 C13 H20 138.44430
75 Dihedral C7 C6 N14 O15 73.30726
76 Dihedral C7 C6 N14 O16 -106.01746
77 Dihedral C7 C8 C9 H17 -179.57518
78 Dihedral C7 C8 N10 O11 -24.05648
79 Dihedral C7 C8 N10 O12 156.94014
80 Dihedral C8 C7 C6 N14 -179.81623
81 Dihedral C8 C7 C13 H18 -159.35036
82 Dihedral C8 C7 C13 H19 80.43965
83 Dihedral C8 C7 C13 H20 -38.40621
84 Dihedral C9 C8 C7 C13 176.89549
85 Dihedral C9 C8 N10 O11 155.11552
86 Dihedral C9 C8 N10 O12 -23.88787
87 Dihedral N10 C8 C7 C13 -3.98064
88 Dihedral N10 C8 C9 H17 1.25997
89 Dihedral C13 C7 C6 N14 3.01098
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60492
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{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO-SMD:methanol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.45 eV
----------
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
---- ----
- - - - --
- - - - --
--- -- ---
-- -- -- -
7 - - - -
6 - - - -
6 - - - -
8 - - - -
9 - - - -
10 - - - -
12 - - - -
10 - - - -
8 - - - -
- - - - --
6 - - - -
7 - - - -
9 - - - -
8 - - - -
8 - - - -
11 - - - -
8 - - - -
14 - - - -
13 - - - -
15 - - - -
16 - - - -
9 - - - -
- - - - --
--- -- --- LUMO= -1.84 eV
HOMO= -7.80 eV +++ ++ +++
7 + + + +
+ + + + ++
+++ ++ +++
6 + + + +
+ + + + ++
++++++++++
+++ ++ +++
++++ ++++
++++++++++
-32.85 eV +++ ++ +++
spin eig occ ---------------------------- restricted -37.95 2.00 restricted -37.92 2.00 restricted -37.72 2.00 restricted -32.85 2.00 restricted -32.81 2.00 restricted -32.62 2.00 restricted -27.87 2.00 restricted -25.60 2.00 restricted -25.56 2.00 restricted -23.30 2.00 restricted -22.55 2.00 restricted -21.64 2.00 restricted -20.65 2.00 restricted -19.18 2.00 restricted -18.99 2.00 restricted -18.55 2.00 restricted -17.88 2.00 restricted -17.62 2.00 restricted -17.38 2.00 restricted -17.30 2.00 restricted -17.22 2.00 restricted -17.08 2.00 restricted -16.47 2.00 restricted -15.94 2.00 restricted -14.96 2.00 restricted -14.60 2.00 restricted -13.90 2.00 restricted -12.99 2.00 restricted -12.66 2.00 restricted -12.43 2.00 restricted -11.63 2.00 restricted -11.42 2.00 restricted -11.25 2.00 restricted -11.14 2.00 restricted -11.12 2.00 restricted -11.01 2.00 restricted -10.97 2.00 restricted -10.89 2.00 restricted -10.78 2.00 restricted -9.09 2.00 restricted -9.08 2.00 restricted -7.80 2.00 restricted -1.84 0.00 restricted -1.68 0.00 restricted -1.15 0.00 restricted 0.07 0.00 restricted 0.42 0.00 restricted 0.47 0.00 restricted 0.73 0.00 restricted 0.90 0.00 restricted 1.16 0.00 restricted 1.25 0.00 restricted 1.38 0.00 restricted 1.59 0.00 restricted 1.91 0.00 restricted 2.05 0.00 restricted 2.41 0.00 restricted 2.45 0.00 restricted 2.65 0.00 restricted 3.01 0.00 restricted 3.13 0.00 restricted 3.21 0.00 restricted 3.35 0.00 restricted 3.41 0.00 restricted 3.51 0.00 restricted 3.67 0.00 restricted 3.71 0.00 restricted 3.87 0.00 restricted 4.00 0.00 restricted 4.40 0.00 restricted 4.47 0.00 restricted 4.55 0.00 restricted 4.61 0.00 restricted 4.76 0.00 restricted 4.89 0.00 restricted 5.06 0.00 restricted 5.17 0.00 restricted 5.19 0.00 restricted 5.22 0.00 restricted 5.40 0.00 restricted 5.60 0.00 restricted 5.74 0.00 restricted 5.94 0.00 restricted 6.04 0.00 restricted 6.06 0.00 restricted 6.43 0.00 restricted 6.49 0.00 restricted 6.61 0.00 restricted 6.77 0.00 restricted 6.93 0.00 restricted 7.14 0.00 restricted 7.29 0.00 restricted 7.43 0.00 restricted 7.64 0.00 restricted 7.73 0.00 restricted 7.99 0.00 restricted 8.02 0.00 restricted 8.19 0.00 restricted 8.27 0.00 restricted 8.39 0.00 restricted 8.61 0.00 restricted 8.71 0.00 restricted 8.86 0.00 restricted 9.12 0.00 restricted 9.17 0.00 restricted 9.28 0.00 restricted 9.37 0.00 restricted 9.43 0.00 restricted 9.59 0.00 restricted 9.76 0.00 restricted 9.92 0.00 restricted 10.09 0.00 restricted 10.34 0.00 restricted 10.46 0.00 restricted 10.57 0.00 restricted 10.67 0.00 restricted 11.08 0.00 restricted 11.22 0.00 restricted 11.35 0.00 restricted 11.49 0.00 restricted 11.71 0.00 restricted 12.02 0.00 restricted 12.23 0.00 restricted 12.71 0.00 restricted 12.86 0.00 restricted 13.23 0.00 restricted 13.31 0.00 restricted 13.42 0.00 restricted 13.71 0.00 restricted 13.90 0.00 restricted 13.95 0.00 restricted 14.19 0.00 restricted 14.44 0.00 restricted 14.88 0.00 restricted 15.03 0.00 restricted 15.10 0.00 restricted 15.25 0.00 restricted 15.56 0.00 restricted 15.72 0.00 restricted 15.76 0.00 restricted 16.05 0.00 restricted 16.53 0.00 restricted 16.62 0.00 restricted 16.67 0.00 restricted 17.47 0.00 restricted 17.55 0.00 restricted 17.87 0.00 restricted 18.28 0.00 restricted 18.45 0.00 restricted 18.81 0.00 restricted 19.04 0.00 restricted 19.24 0.00 restricted 19.61 0.00 restricted 19.63 0.00 restricted 19.95 0.00 restricted 20.18 0.00 restricted 20.26 0.00 restricted 20.28 0.00 restricted 20.65 0.00 restricted 21.14 0.00 restricted 21.20 0.00 restricted 21.64 0.00 restricted 21.89 0.00 restricted 22.17 0.00 restricted 22.66 0.00 restricted 22.78 0.00 restricted 23.02 0.00 restricted 23.27 0.00 restricted 23.46 0.00 restricted 24.16 0.00 restricted 24.34 0.00 restricted 24.67 0.00 restricted 24.97 0.00 restricted 25.33 0.00 restricted 25.63 0.00 restricted 26.12 0.00 restricted 26.48 0.00 restricted 26.75 0.00 restricted 27.16 0.00 restricted 27.69 0.00 restricted 28.01 0.00 restricted 28.12 0.00 restricted 28.48 0.00 restricted 28.76 0.00 restricted 28.95 0.00 restricted 29.39 0.00 restricted 29.44 0.00 restricted 29.84 0.00 restricted 30.17 0.00 restricted 30.27 0.00 restricted 30.47 0.00 restricted 30.66 0.00 restricted 30.77 0.00 restricted 30.95 0.00 restricted 31.02 0.00 restricted 31.27 0.00 restricted 31.51 0.00 restricted 31.65 0.00 restricted 31.69 0.00 restricted 31.82 0.00 restricted 31.97 0.00 restricted 32.11 0.00 restricted 32.43 0.00 restricted 32.60 0.00 restricted 32.94 0.00 restricted 33.11 0.00 restricted 33.21 0.00 restricted 33.25 0.00 restricted 33.50 0.00 restricted 33.84 0.00 restricted 33.95 0.00 restricted 34.12 0.00 restricted 34.18 0.00 restricted 34.62 0.00 restricted 34.83 0.00 restricted 34.93 0.00 restricted 35.04 0.00 restricted 35.24 0.00 restricted 35.65 0.00 restricted 35.73 0.00 restricted 35.97 0.00 restricted 36.09 0.00 restricted 36.23 0.00 restricted 36.50 0.00 restricted 36.71 0.00 restricted 36.91 0.00 restricted 37.14 0.00 restricted 37.58 0.00 restricted 37.92 0.00 restricted 38.18 0.00 restricted 38.29 0.00 restricted 38.75 0.00 restricted 39.00 0.00 restricted 39.32 0.00 restricted 39.44 0.00 restricted 39.80 0.00 restricted 40.38 0.00 restricted 40.81 0.00 restricted 40.99 0.00 restricted 41.18 0.00 restricted 41.42 0.00 restricted 41.80 0.00 restricted 42.03 0.00 restricted 42.47 0.00 restricted 42.50 0.00 restricted 42.94 0.00 restricted 43.28 0.00 restricted 43.72 0.00 restricted 43.97 0.00 restricted 44.12 0.00 restricted 44.26 0.00 restricted 45.10 0.00 restricted 45.19 0.00 restricted 45.35 0.00 restricted 45.94 0.00 restricted 46.05 0.00 restricted 46.54 0.00 restricted 47.12 0.00 restricted 47.39 0.00 restricted 48.82 0.00 restricted 49.15 0.00 restricted 49.67 0.00 restricted 50.17 0.00 restricted 50.59 0.00 restricted 51.00 0.00 restricted 51.57 0.00 restricted 51.98 0.00 restricted 52.13 0.00 restricted 52.36 0.00 restricted 52.75 0.00 restricted 53.13 0.00 restricted 53.65 0.00 restricted 54.76 0.00 restricted 55.41 0.00 restricted 56.40 0.00 restricted 56.63 0.00 restricted 57.69 0.00 restricted 57.90 0.00 restricted 58.55 0.00 restricted 59.67 0.00 restricted 60.03 0.00 restricted 61.12 0.00 restricted 62.17 0.00 restricted 62.32 0.00 restricted 62.78 0.00 restricted 63.27 0.00 restricted 63.46 0.00 restricted 64.83 0.00 restricted 67.45 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -28.6 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 15.01 54.00 50.00 52.97 14.97 54.00 100.00 52.48 14.48 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 = 78.853 kcal/mol ( 0.125660) vibrational contribution to enthalpy correction = 84.554 kcal/mol ( 0.134745) vibrational contribution to Entropy = 32.946 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 = 0.134749 kcal/mol ( 84.556 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135827 kcal/mol ( 85.233 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 32.993 cal/mol-k)
- model vibrational DOS Entropy = 0.000056 ( 34.897 cal/mol-k)
- original gas Energy = -884.437962 (-554993.196 kcal/mol)
- original gas Enthalpy = -884.299442 (-554906.274 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.299439 (-554906.271 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -884.298360 (-554905.595 kcal/mol, delta= 0.679)
- original gas Entropy = 0.000172 ( 107.697 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000172 ( 107.744 cal/mol-k,delta= 0.047)
- model DOS gas Entropy = 0.000175 ( 109.648 cal/mol-k,delta= 1.951)
- original gas Free Energy = -884.350613 (-554938.383 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.350632 (-554938.395 kcal/mol, delta= -0.012)
- model DOS gas Free Energy = -884.350458 (-554938.286 kcal/mol, delta= 0.097)
- original sol Free Energy = -884.421273 (-554982.723 kcal/mol)
- unadjusted DOS sol Free Energy = -884.421292 (-554982.735 kcal/mol)
- model DOS sol Free Energy = -884.421118 (-554982.626 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.134809 kcal/mol ( 84.594 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135920 kcal/mol ( 85.291 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.320 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.362 cal/mol-k)
- original gas Energy = -884.437962 (-554993.196 kcal/mol)
- original gas Enthalpy = -884.299442 (-554906.274 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.299378 (-554906.233 kcal/mol, delta= 0.040)
- model DOS gas Enthalpy = -884.298268 (-554905.536 kcal/mol, delta= 0.737)
- original gas Entropy = 0.000172 ( 107.697 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 109.072 cal/mol-k,delta= 1.375)
- model DOS gas Entropy = 0.000177 ( 111.114 cal/mol-k,delta= 3.417)
- original gas Free Energy = -884.350613 (-554938.383 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.351202 (-554938.753 kcal/mol, delta= -0.370)
- model DOS gas Free Energy = -884.351061 (-554938.665 kcal/mol, delta= -0.282)
- original sol Free Energy = -884.421273 (-554982.723 kcal/mol)
- unadjusted DOS sol Free Energy = -884.421862 (-554983.093 kcal/mol)
- model DOS sol Free Energy = -884.421722 (-554983.005 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.134622 kcal/mol ( 84.477 kcal/mol)
- model vibrational DOS enthalpy correction = 0.136295 kcal/mol ( 85.527 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 35.322 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.526 cal/mol-k)
- original gas Energy = -884.437962 (-554993.196 kcal/mol)
- original gas Enthalpy = -884.299442 (-554906.274 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.299565 (-554906.351 kcal/mol, delta= -0.077)
- model DOS gas Enthalpy = -884.297892 (-554905.301 kcal/mol, delta= 0.973)
- original gas Entropy = 0.000172 ( 107.697 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000175 ( 110.073 cal/mol-k,delta= 2.376)
- model DOS gas Entropy = 0.000181 ( 113.277 cal/mol-k,delta= 5.580)
- original gas Free Energy = -884.350613 (-554938.383 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.351864 (-554939.169 kcal/mol, delta= -0.785)
- model DOS gas Free Energy = -884.351714 (-554939.074 kcal/mol, delta= -0.691)
- original sol Free Energy = -884.421273 (-554982.723 kcal/mol)
- unadjusted DOS sol Free Energy = -884.422525 (-554983.509 kcal/mol)
- model DOS sol Free Energy = -884.422374 (-554983.414 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -28.600 0.212
2 -0.000 0.476
3 -0.000 0.718
4 -0.000 0.310
5 -0.000 0.217
6 0.000 0.960
7 0.000 0.083
8 115.060 0.053
9 121.990 0.043
10 128.530 0.182
11 143.990 0.206
12 166.510 0.093
13 189.230 0.636
14 209.700 1.652
15 235.120 0.484
16 299.440 0.613
17 314.110 0.332
18 348.600 1.346
19 354.210 1.160
20 373.240 0.268
21 391.550 0.545
22 441.010 0.281
23 521.940 0.664
24 561.170 0.208
25 596.520 0.208
26 655.620 0.131
27 706.660 8.659
28 744.840 0.333
29 754.420 17.211
30 805.450 9.741
31 819.910 6.450
32 839.710 0.882
33 845.680 2.360
34 874.500 1.003
35 954.400 4.525
36 958.910 10.046
37 974.750 2.103
38 1050.480 0.243
39 1067.260 4.949
40 1119.730 2.650
41 1169.170 4.848
42 1229.650 9.712
43 1348.090 14.466
44 1387.670 7.001
45 1423.670 0.665
46 1437.230 134.963
47 1443.150 18.620
48 1459.730 51.577
49 1480.920 0.952
50 1498.180 28.991
51 1517.640 3.839
52 1594.770 9.313
53 1624.390 11.638
54 1682.440 34.258
55 1697.980 79.435
56 1700.710 92.893
57 3086.480 2.169
58 3184.840 1.913
59 3221.020 2.966
60 3312.810 6.544
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"
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.