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The id(s) for emsiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 63047
Use id=% instead of esmiles to print other entries.
mformula = C6H3N3O7
iupac = 2,4,6-trinitrophenol
PubChem = 6954
PubChem LCSS = 6954
cas = 88-89-1
synonyms = PICRIC ACID; 2,4,6-Trinitrophenol; Trinitrophenol; 88-89-1; Acide picrique; Carbazotic acid; Picronitric acid; Melinite; Phenol trinitrate; Picral; Phenol, 2,4,6-trinitro-; Nitroxanthic acid; Pikrinsaeure; Pikrinezuur; Acido picrico; Pikrynowy kwas; 2-Hydroxy-1,3,5-trinitrobenzene; Kyselina pikrova; 1,3,5-Trinitrophenol; C.I. 10305; 2,4,6-Trinitrofenol; 2,4,6-Trinitrofenolo; 2,4,6-Trinitrophenyl; UNII-A49OS0F91S; NSC 36947; CI 10305; picric; A49OS0F91S; CHEBI:46149; Picric acid, dry; Picric acid, wet; 2,6-Trinitrofenol; Pertite; Picric acid (dry); Picric acid (wet); 1,5-Trinitrophenol; 2,6-Trinitrofenolo; 2,6-Trinitrophenol; Phenol,4,6-trinitro-; Phenoltrinitrate; Acidum picrinicum; WLN: WNR BQ CNW ENW; 2-Hydroxy-1,5-trinitrobenzene; Pikrinezuur [Dutch]; Pikrinsaeure [German]; Picricum acidum; Acide picrique [French]; Acido picrico [Italian]; Pikrynowy kwas [Polish]; Kyselina pikrova [Czech]; 2,4,6-Trinitrophenol (Picric Acid); CCRIS 3106; Trinitrophenol [NF]; 2,4,6-Trinitrofenol [Dutch]; HSDB 2040; 2,4,6-Trinitrofenolo [Italian]; EINECS 201-865-9; NA1344; UN0154; UN1344; Reflorit; AI3-15403; Hager's reagent; Picric acid solution; Picric acid, p.a.; Lyddite (Salt/Mix); Ecrasite (Salt/Mix); Schimose (Salt/Mix); SCHEMBL8745; NA 1344 (Salt/Mix); UN 1344 (Salt/Mix); CHEMBL108541; DTXSID4025909; Picric acid, dry or wetted with < 30% water, by mass; SCHEMBL14419782; BDBM34612; cid_3241713; Trinitrophenol, dry or wetted with < 30% water, by mass; NSC36947; NSC56147; ZINC1883067; 3-Hydroxy-2,4,6-trinitrobenzenide; BBL020094; NSC-36947; NSC-56147; STL199171; ZINC71129432; AKOS008966816; DB03651; MCULE-8917344355; UN 0154; Picric acid, wet, with not <10% water; DB-057108; Picric acid, moistened with water, >=98%; FT-0609916; H2982; Picric acid, SAJ special grade, >=99.5%; 2-methylbenzo[g][1,3]benzoxazole;picric acid; 1769-EP2269978A2; 1769-EP2269985A2; 1769-EP2269990A1; 1769-EP2269991A2; 1769-EP2272832A1; 1769-EP2277865A1; 1769-EP2277876A1; 1769-EP2280006A1; 1769-EP2280010A2; 1769-EP2281813A1; 1769-EP2281815A1; 1769-EP2284150A2; 1769-EP2284151A2; 1769-EP2284152A2; 1769-EP2284153A2; 1769-EP2284155A2; 1769-EP2284156A2; 1769-EP2284164A2; 1769-EP2287140A2; 1769-EP2287148A2; 1769-EP2287150A2; 1769-EP2289886A1; 1769-EP2289894A2; 1769-EP2292590A2; 1769-EP2292614A1; 1769-EP2295412A1; 1769-EP2295413A1; 1769-EP2295419A2; 1769-EP2295423A1; 1769-EP2298731A1; 1769-EP2298742A1; 1769-EP2298743A1; 1769-EP2301534A1; 1769-EP2301912A2; 1769-EP2301916A2; 1769-EP2301922A1; 1769-EP2301933A1; 1769-EP2305637A2; 1769-EP2305640A2; 1769-EP2305648A1; 1769-EP2305695A2; 1769-EP2305696A2; 1769-EP2305697A2; 1769-EP2305698A2; 1769-EP2308833A2; 1769-EP2308861A1; 1769-EP2308875A1; 1769-EP2311451A1; 1769-EP2311796A1; 1769-EP2311797A1; 1769-EP2311798A1; 1769-EP2311799A1; 1769-EP2311808A1; 1769-EP2311827A1; 1769-EP2311829A1; 1769-EP2311837A1; 1769-EP2314575A1; 1769-EP2316450A1; 1769-EP2316459A1; 1769-EP2316834A1; 1769-EP2316836A1; 1769-EP2374454A1; 42218-EP2298742A1; 42218-EP2298766A1; 42218-EP2298770A1; 42218-EP2311808A1; 42218-EP2311829A1; 50414-EP2295421A1; 50414-EP2311809A1; 50414-EP2371810A1; 50414-EP2371812A1; Picric acid solution, 0.9-1.1% (alkalimetric); Picric acid solution, 1.3% in H2O (saturated); A842990; Q189298; SR-01000944524; 1-methyl-3,4-dihydro-2H-beta-carboline;picric acid; 2,4,6-Trinitrophenol 10 microg/mL in Acetonitrile; SR-01000944524-1; 2,4,6-Trinitrophenol 100 microg/mL in Acetonitrile; Trinitrophenol, wetted with not <30% water, by mass; 2-methylbenzo[g][1,3]benzoxazole;2,4,6-trinitrophenol; F0001-2190; Picric acid solution, ~1.3% in H2O, solution (saturated aqueous); Picric acid, wet, with not <10% water [NA1344] [Flammable solid]; Trinitrophenol or picric acid, dry or wetted with <30% water, by mass; Picric acid solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard; Picric acid, purum, moistened with >=40% water, >=98.0% (calc. on dry substance, T); Trinitrophenol, wetted with not <30% water, by mass [UN1344] [Flammable solid]; Trinitrophenol or picric acid, dry or wetted with <30% water, by mass [UN0154] [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 = 63047
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-290520-2021-9-10-20:37:32 (download)
lumo-restricted.cube-290520-2021-9-10-20:37:32 (download)
cosmo.xyz-290520-2021-9-10-20:37:32 (download)
mo_orbital_nwchemarrows-2021-12-6-2-28-128134.out-678783-2021-12-6-3:37:2 (download)
image_resset: api/image_reset/63047
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 54174.100000 seconds (0 days 15 hours 2 minutes 54 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63047
iupac = 2,4,6-trinitrophenol
mformula = C6H3N3O7
inchi = InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
inchikey = OXNIZHLAWKMVMX-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -920.293635 Hartrees
enthalpy correct.= 0.126507 Hartrees
entropy = 108.852 cal/mol-K
solvation energy = -16.513 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.667 kcal/mol
Honig cavity dispersion = 9.034 kcal/mol
ASA solvent accesible surface area = 361.372 Angstrom2
ASA solvent accesible volume = 351.850 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.38572
2 Stretch C1 C6 1.37307
3 Stretch C1 H17 1.08107
4 Stretch C2 C3 1.37470
5 Stretch C2 N14 1.46233
6 Stretch C3 C4 1.38295
7 Stretch C3 H18 1.08039
8 Stretch C4 C5 1.41599
9 Stretch C4 N11 1.45005
10 Stretch C5 C6 1.40951
11 Stretch C5 O10 1.30739
12 Stretch C6 N7 1.46656
13 Stretch N7 O8 1.21387
14 Stretch N7 O9 1.20914
15 Stretch O10 H19 0.98743
16 Stretch N11 O12 1.20419
17 Stretch N11 O13 1.23535
18 Stretch N14 O15 1.21327
19 Stretch N14 O16 1.21325
20 Bend C2 C1 C6 119.23727
21 Bend C2 C1 H17 120.59941
22 Bend C6 C1 H17 120.16306
23 Bend C1 C2 C3 121.40655
24 Bend C1 C2 N14 119.28744
25 Bend C3 C2 N14 119.30491
26 Bend C2 C3 C4 118.79149
27 Bend C2 C3 H18 120.95155
28 Bend C4 C3 H18 120.25552
29 Bend C3 C4 C5 122.38477
30 Bend C3 C4 N11 117.35551
31 Bend C5 C4 N11 120.25920
32 Bend C4 C5 C6 115.84664
33 Bend C4 C5 O10 123.55430
34 Bend C6 C5 O10 120.57082
35 Bend C1 C6 C5 122.30209
36 Bend C1 C6 N7 117.21171
37 Bend C5 C6 N7 120.48612
38 Bend C6 N7 O8 116.31358
39 Bend C6 N7 O9 117.32465
40 Bend O8 N7 O9 126.33797
41 Bend C5 O10 H19 106.33535
42 Bend C4 N11 O12 118.79442
43 Bend C4 N11 O13 117.59228
44 Bend O12 N11 O13 123.61328
45 Bend C2 N14 O15 117.02275
46 Bend C2 N14 O16 117.15062
47 Bend O15 N14 O16 125.82663
48 Dihedral C1 C2 C3 C4 -0.11186
49 Dihedral C1 C2 C3 H18 179.45241
50 Dihedral C1 C2 N14 O15 0.60711
51 Dihedral C1 C2 N14 O16 -179.40048
52 Dihedral C1 C6 C5 C4 1.11529
53 Dihedral C1 C6 C5 O10 -177.01916
54 Dihedral C1 C6 N7 O8 35.69663
55 Dihedral C1 C6 N7 O9 -142.64255
56 Dihedral C2 C1 C6 C5 -2.09875
57 Dihedral C2 C1 C6 N7 178.00906
58 Dihedral C2 C3 C4 C5 -0.89115
59 Dihedral C2 C3 C4 N11 178.84800
60 Dihedral C3 C2 C1 C6 1.57545
61 Dihedral C3 C2 C1 H17 -178.60959
62 Dihedral C3 C2 N14 O15 -179.76843
63 Dihedral C3 C2 N14 O16 0.22398
64 Dihedral C3 C4 C5 C6 0.40378
65 Dihedral C3 C4 C5 O10 178.47634
66 Dihedral C3 C4 N11 O12 1.62339
67 Dihedral C3 C4 N11 O13 -178.32340
68 Dihedral C4 C3 C2 N14 -179.72809
69 Dihedral C4 C5 C6 N7 -178.99596
70 Dihedral C4 C5 O10 H19 0.06921
71 Dihedral C5 C4 C3 H18 179.54146
72 Dihedral C5 C4 N11 O12 -178.63164
73 Dihedral C5 C4 N11 O13 1.42157
74 Dihedral C5 C6 C1 H17 178.08547
75 Dihedral C5 C6 N7 O8 -144.19763
76 Dihedral C5 C6 N7 O9 37.46319
77 Dihedral C6 C1 C2 N14 -178.80824
78 Dihedral C6 C5 C4 N11 -179.32799
79 Dihedral C6 C5 O10 H19 178.05451
80 Dihedral N7 C6 C1 H17 -1.80672
81 Dihedral N7 C6 C5 O10 2.86959
82 Dihedral O10 C5 C4 N11 -1.25543
83 Dihedral N11 C4 C3 H18 -0.71939
84 Dihedral N14 C2 C1 H17 1.00671
85 Dihedral N14 C2 C3 H18 -0.16382
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63047
iupac = 2,4,6-trinitrophenol
mformula = C6H3N3O7
InChI = InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.29 eV
---- ----
--- -- ---
--- -- ---
-- -- -- -
--- -- ---
-- -- -- -
-- -- -- -
- - - - --
--- -- ---
-- -- -- -
- - - - --
- - - - --
7 - - - -
8 - - - -
8 - - - -
10 - - - -
11 - - - -
12 - - - -
7 - - - -
- - - - --
6 - - - -
9 - - - -
8 - - - -
7 - - - -
8 - - - -
9 - - - -
11 - - - -
17 - - - -
15 - - - -
15 - - - -
11 - - - -
- - - - --
---- ----
---------- LUMO= -3.39 eV
HOMO= -8.03 eV +++ ++ +++
9 + + + +
++ ++ ++ +
++ ++ ++ +
8 + + + +
++++++++++
+++ ++ +++
++++++++++
++++ ++++
++ ++ ++ +
-35.81 eV +++ ++ +++
spin eig occ ---------------------------- restricted -35.81 2.00 restricted -35.68 2.00 restricted -35.54 2.00 restricted -31.59 2.00 restricted -30.86 2.00 restricted -30.76 2.00 restricted -30.71 2.00 restricted -26.27 2.00 restricted -24.38 2.00 restricted -24.00 2.00 restricted -21.37 2.00 restricted -20.76 2.00 restricted -20.60 2.00 restricted -18.47 2.00 restricted -17.62 2.00 restricted -17.10 2.00 restricted -16.65 2.00 restricted -16.44 2.00 restricted -16.31 2.00 restricted -16.07 2.00 restricted -16.03 2.00 restricted -15.95 2.00 restricted -15.76 2.00 restricted -15.47 2.00 restricted -15.36 2.00 restricted -14.76 2.00 restricted -13.40 2.00 restricted -13.14 2.00 restricted -12.61 2.00 restricted -11.86 2.00 restricted -11.17 2.00 restricted -10.31 2.00 restricted -10.15 2.00 restricted -9.98 2.00 restricted -9.94 2.00 restricted -9.89 2.00 restricted -9.79 2.00 restricted -9.70 2.00 restricted -9.57 2.00 restricted -9.41 2.00 restricted -8.82 2.00 restricted -8.03 2.00 restricted -3.39 0.00 restricted -3.00 0.00 restricted -2.84 0.00 restricted -0.61 0.00 restricted -0.18 0.00 restricted 0.12 0.00 restricted 0.49 0.00 restricted 0.66 0.00 restricted 1.13 0.00 restricted 1.45 0.00 restricted 1.59 0.00 restricted 1.68 0.00 restricted 2.13 0.00 restricted 2.44 0.00 restricted 2.51 0.00 restricted 2.63 0.00 restricted 2.73 0.00 restricted 2.90 0.00 restricted 3.01 0.00 restricted 3.34 0.00 restricted 3.42 0.00 restricted 3.45 0.00 restricted 3.61 0.00 restricted 3.71 0.00 restricted 3.87 0.00 restricted 3.96 0.00 restricted 4.13 0.00 restricted 4.22 0.00 restricted 4.41 0.00 restricted 4.59 0.00 restricted 4.70 0.00 restricted 4.75 0.00 restricted 4.86 0.00 restricted 4.92 0.00 restricted 5.30 0.00 restricted 5.44 0.00 restricted 5.53 0.00 restricted 5.62 0.00 restricted 5.71 0.00 restricted 5.81 0.00 restricted 6.05 0.00 restricted 6.17 0.00 restricted 6.23 0.00 restricted 6.49 0.00 restricted 6.75 0.00 restricted 6.99 0.00 restricted 7.12 0.00 restricted 7.17 0.00 restricted 7.31 0.00 restricted 7.41 0.00 restricted 7.51 0.00 restricted 7.75 0.00 restricted 7.83 0.00 restricted 7.99 0.00 restricted 8.20 0.00 restricted 8.29 0.00 restricted 8.39 0.00 restricted 8.49 0.00 restricted 8.67 0.00 restricted 8.72 0.00 restricted 8.83 0.00 restricted 8.91 0.00 restricted 8.99 0.00 restricted 9.08 0.00 restricted 9.15 0.00 restricted 9.26 0.00 restricted 9.46 0.00 restricted 9.69 0.00 restricted 9.76 0.00 restricted 9.98 0.00 restricted 10.01 0.00 restricted 10.23 0.00 restricted 10.29 0.00 restricted 10.69 0.00 restricted 10.94 0.00 restricted 10.99 0.00 restricted 11.41 0.00 restricted 11.67 0.00 restricted 11.93 0.00 restricted 12.44 0.00 restricted 12.72 0.00 restricted 13.01 0.00 restricted 13.08 0.00 restricted 13.32 0.00 restricted 13.49 0.00 restricted 13.61 0.00 restricted 13.97 0.00 restricted 14.12 0.00 restricted 14.27 0.00 restricted 14.45 0.00 restricted 14.63 0.00 restricted 14.79 0.00 restricted 14.99 0.00 restricted 15.40 0.00 restricted 15.81 0.00 restricted 16.07 0.00 restricted 16.67 0.00 restricted 16.84 0.00 restricted 17.08 0.00 restricted 17.36 0.00 restricted 17.78 0.00 restricted 17.98 0.00 restricted 18.41 0.00 restricted 18.44 0.00 restricted 18.57 0.00 restricted 18.83 0.00 restricted 19.28 0.00 restricted 19.92 0.00 restricted 19.95 0.00 restricted 20.09 0.00 restricted 20.31 0.00 restricted 20.58 0.00 restricted 20.67 0.00 restricted 20.87 0.00 restricted 21.07 0.00 restricted 21.47 0.00 restricted 21.83 0.00 restricted 22.01 0.00 restricted 22.61 0.00 restricted 22.75 0.00 restricted 23.12 0.00 restricted 23.29 0.00 restricted 23.47 0.00 restricted 24.04 0.00 restricted 24.77 0.00 restricted 24.88 0.00 restricted 24.97 0.00 restricted 25.41 0.00 restricted 26.17 0.00 restricted 26.31 0.00 restricted 26.69 0.00 restricted 26.98 0.00 restricted 27.31 0.00 restricted 27.88 0.00 restricted 28.11 0.00 restricted 28.20 0.00 restricted 28.46 0.00 restricted 28.62 0.00 restricted 28.89 0.00 restricted 29.12 0.00 restricted 29.28 0.00 restricted 29.31 0.00 restricted 29.46 0.00 restricted 29.59 0.00 restricted 29.76 0.00 restricted 29.83 0.00 restricted 30.23 0.00 restricted 30.36 0.00 restricted 30.64 0.00 restricted 30.78 0.00 restricted 30.86 0.00 restricted 31.08 0.00 restricted 31.24 0.00 restricted 31.36 0.00 restricted 31.56 0.00 restricted 31.61 0.00 restricted 31.91 0.00 restricted 32.11 0.00 restricted 32.37 0.00 restricted 32.61 0.00 restricted 32.73 0.00 restricted 33.01 0.00 restricted 33.14 0.00 restricted 33.44 0.00 restricted 33.63 0.00 restricted 33.77 0.00 restricted 34.06 0.00 restricted 34.19 0.00 restricted 34.45 0.00 restricted 34.75 0.00 restricted 34.86 0.00 restricted 35.34 0.00 restricted 35.62 0.00 restricted 35.69 0.00 restricted 35.92 0.00 restricted 36.16 0.00 restricted 36.47 0.00 restricted 36.84 0.00 restricted 36.98 0.00 restricted 37.18 0.00 restricted 37.50 0.00 restricted 37.98 0.00 restricted 38.30 0.00 restricted 38.44 0.00 restricted 38.64 0.00 restricted 39.32 0.00 restricted 39.56 0.00 restricted 40.04 0.00 restricted 40.26 0.00 restricted 40.39 0.00 restricted 40.74 0.00 restricted 40.90 0.00 restricted 41.04 0.00 restricted 41.31 0.00 restricted 41.72 0.00 restricted 42.50 0.00 restricted 42.95 0.00 restricted 43.52 0.00 restricted 43.99 0.00 restricted 44.20 0.00 restricted 44.42 0.00 restricted 44.80 0.00 restricted 45.82 0.00 restricted 46.15 0.00 restricted 46.38 0.00 restricted 46.72 0.00 restricted 47.41 0.00 restricted 48.30 0.00 restricted 48.72 0.00 restricted 49.51 0.00 restricted 50.14 0.00 restricted 50.54 0.00 restricted 51.03 0.00 restricted 51.39 0.00 restricted 52.12 0.00 restricted 52.49 0.00 restricted 53.28 0.00 restricted 53.47 0.00 restricted 53.82 0.00 restricted 54.41 0.00 restricted 54.50 0.00 restricted 55.36 0.00 restricted 56.51 0.00 restricted 56.72 0.00 restricted 56.87 0.00 restricted 58.23 0.00 restricted 58.81 0.00 restricted 59.04 0.00 restricted 59.46 0.00 restricted 60.98 0.00 restricted 61.36 0.00 restricted 61.57 0.00 restricted 62.78 0.00 restricted 63.35 0.00 restricted 63.67 0.00 restricted 64.61 0.00 restricted 65.93 0.00 restricted 67.29 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 1 - w_negative = -13.5 cm-1 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 49.99 14.00 51.00 50.00 49.81 13.81 51.00 100.00 49.14 13.14 51.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 71.431 kcal/mol ( 0.113832) vibrational contribution to enthalpy correction = 77.016 kcal/mol ( 0.122732) vibrational contribution to Entropy = 34.082 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 = 0.122735 kcal/mol ( 77.018 kcal/mol)
- model vibrational DOS enthalpy correction = 0.123823 kcal/mol ( 77.700 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 34.160 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.277 cal/mol-k)
- original gas Energy = -920.293635 (-577492.970 kcal/mol)
- original gas Enthalpy = -920.167128 (-577413.586 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.167125 (-577413.584 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -920.166038 (-577412.902 kcal/mol, delta= 0.684)
- original gas Entropy = 0.000173 ( 108.852 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 108.930 cal/mol-k,delta= 0.078)
- model DOS gas Entropy = 0.000177 ( 111.047 cal/mol-k,delta= 2.195)
- original gas Free Energy = -920.218847 (-577446.040 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.218881 (-577446.062 kcal/mol, delta= -0.021)
- model DOS gas Free Energy = -920.218800 (-577446.010 kcal/mol, delta= 0.030)
- original sol Free Energy = -920.245163 (-577462.553 kcal/mol)
- unadjusted DOS sol Free Energy = -920.245197 (-577462.575 kcal/mol)
- model DOS sol Free Energy = -920.245115 (-577462.524 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.122662 kcal/mol ( 76.972 kcal/mol)
- model vibrational DOS enthalpy correction = 0.123959 kcal/mol ( 77.785 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.489 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.137 cal/mol-k)
- original gas Energy = -920.293635 (-577492.970 kcal/mol)
- original gas Enthalpy = -920.167128 (-577413.586 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.167198 (-577413.630 kcal/mol, delta= -0.044)
- model DOS gas Enthalpy = -920.165901 (-577412.816 kcal/mol, delta= 0.770)
- original gas Entropy = 0.000173 ( 108.852 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000176 ( 110.259 cal/mol-k,delta= 1.407)
- model DOS gas Entropy = 0.000180 ( 112.907 cal/mol-k,delta= 4.055)
- original gas Free Energy = -920.218847 (-577446.040 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.219586 (-577446.504 kcal/mol, delta= -0.463)
- model DOS gas Free Energy = -920.219547 (-577446.480 kcal/mol, delta= -0.439)
- original sol Free Energy = -920.245163 (-577462.553 kcal/mol)
- unadjusted DOS sol Free Energy = -920.245901 (-577463.017 kcal/mol)
- model DOS sol Free Energy = -920.245863 (-577462.993 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.122282 kcal/mol ( 76.733 kcal/mol)
- model vibrational DOS enthalpy correction = 0.124351 kcal/mol ( 78.032 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 33.985 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.091 cal/mol-k)
- original gas Energy = -920.293635 (-577492.970 kcal/mol)
- original gas Enthalpy = -920.167128 (-577413.586 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.167578 (-577413.868 kcal/mol, delta= -0.282)
- model DOS gas Enthalpy = -920.165509 (-577412.570 kcal/mol, delta= 1.016)
- original gas Entropy = 0.000173 ( 108.852 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000173 ( 108.755 cal/mol-k,delta= -0.097)
- model DOS gas Entropy = 0.000180 ( 112.861 cal/mol-k,delta= 4.009)
- original gas Free Energy = -920.218847 (-577446.040 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.219251 (-577446.294 kcal/mol, delta= -0.253)
- model DOS gas Free Energy = -920.219133 (-577446.220 kcal/mol, delta= -0.179)
- original sol Free Energy = -920.245163 (-577462.553 kcal/mol)
- unadjusted DOS sol Free Energy = -920.245567 (-577462.807 kcal/mol)
- model DOS sol Free Energy = -920.245448 (-577462.733 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -13.530 0.156
2 -0.000 0.056
3 0.000 0.270
4 0.000 0.171
5 0.000 0.509
6 0.000 0.067
7 0.000 0.055
8 68.450 0.026
9 73.660 0.061
10 96.320 0.229
11 129.740 0.472
12 146.000 0.520
13 194.840 0.601
14 206.000 0.686
15 312.960 0.135
16 329.790 1.065
17 344.310 0.157
18 351.800 0.402
19 385.930 3.170
20 404.170 1.226
21 453.360 0.548
22 521.820 0.110
23 544.450 0.733
24 553.570 0.655
25 666.670 2.465
26 725.450 1.437
27 742.740 4.077
28 757.050 6.898
29 783.740 3.926
30 796.320 0.506
31 824.040 0.594
32 847.690 7.724
33 854.880 2.735
34 865.260 1.058
35 959.210 13.145
36 965.770 1.941
37 969.110 1.546
38 985.370 5.193
39 1097.420 15.796
40 1179.620 7.043
41 1224.510 2.217
42 1322.830 43.898
43 1349.580 15.704
44 1389.150 26.059
45 1420.620 60.194
46 1429.940 18.475
47 1457.060 19.311
48 1494.250 31.580
49 1543.060 24.304
50 1629.420 6.194
51 1650.570 4.712
52 1685.380 27.225
53 1688.400 62.214
54 1725.530 39.052
55 3243.050 5.136
56 3256.950 11.360
57 3342.610 84.202
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OXNIZHLAWKMVMX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20283 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20282 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20281 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20280 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
19647 105.299 101.009 88.312 -35.379 52.932 AB --> A + B "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
7718 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7717 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7716 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7715 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7714 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7713 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7712 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7711 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7710 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7709 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7708 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7707 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7706 115.992 111.255 98.368 -41.260 57.108 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7705 111.713 107.446 95.518 -40.359 55.159 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7704 107.060 102.803 89.642 -39.227 50.415 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7637 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7636 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7635 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7634 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7633 98.569 94.280 81.732 0.000 81.732 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
5958 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5957 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5956 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5955 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5930 105.299 101.008 88.311 -40.599 47.711 AB --> A + B "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
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.