3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 49062
Use id=% instead of esmiles to print other entries.
mformula = C7H7N3O6
iupac = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O
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 = 49062
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-442975-2018-12-27-1:42:51 (download)
lumo-restricted.cube-442975-2018-12-27-1:42:51 (download)
cosmo.xyz-442975-2018-12-27-1:42:51 (download)
mo_orbital_nwchemarrows-we29676.out-256531-2021-1-19-23:37:4 (download)
image_resset: api/image_reset/49062
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 101123.700000 seconds (1 days 4 hours 5 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 49062
iupac = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O
mformula = C7H7N3O6
inchi = InChI=1S/C7H7N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11-12H,1H3
inchikey = BXRYOFGHBLNQFH-UHFFFAOYSA-N
esmiles = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -886.548421 Hartrees
enthalpy correct.= 0.172332 Hartrees
entropy = 121.232 cal/mol-K
solvation energy = -18.205 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.805 kcal/mol
Honig cavity dispersion = 9.726 kcal/mol
ASA solvent accesible surface area = 389.023 Angstrom2
ASA solvent accesible volume = 368.294 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 23
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.41710
2 Stretch O1 H17 0.96495
3 Stretch N2 C3 1.42748
4 Stretch N2 O16 1.40665
5 Stretch C3 C4 1.38985
6 Stretch C3 C11 1.38913
7 Stretch C4 C5 1.38536
8 Stretch C4 H18 1.07722
9 Stretch C5 N6 1.48026
10 Stretch C5 C9 1.40099
11 Stretch N6 O7 1.22310
12 Stretch N6 O8 1.22308
13 Stretch C9 C10 1.40063
14 Stretch C9 C15 1.50606
15 Stretch C10 C11 1.38577
16 Stretch C10 N12 1.48037
17 Stretch C11 H19 1.07614
18 Stretch N12 O13 1.22291
19 Stretch N12 O14 1.22338
20 Stretch C15 H20 1.08564
21 Stretch C15 H21 1.08881
22 Stretch C15 H22 1.08557
23 Stretch O16 H23 0.97343
24 Bend N2 O1 H17 103.30632
25 Bend O1 N2 C3 108.57722
26 Bend O1 N2 O16 108.51765
27 Bend C3 N2 O16 111.75495
28 Bend N2 C3 C4 119.64641
29 Bend N2 C3 C11 121.05019
30 Bend C4 C3 C11 119.08028
31 Bend C3 C4 C5 119.30848
32 Bend C3 C4 H18 120.97237
33 Bend C5 C4 H18 119.71680
34 Bend C4 C5 N6 115.12173
35 Bend C4 C5 C9 124.52556
36 Bend N6 C5 C9 120.35180
37 Bend C5 N6 O7 117.21225
38 Bend C5 N6 O8 117.50740
39 Bend O7 N6 O8 125.26190
40 Bend C5 C9 C10 113.21582
41 Bend C5 C9 C15 123.28571
42 Bend C10 C9 C15 123.35325
43 Bend C9 C10 C11 124.58457
44 Bend C9 C10 N12 120.34561
45 Bend C11 C10 N12 115.06650
46 Bend C3 C11 C10 119.26052
47 Bend C3 C11 H19 121.04249
48 Bend C10 C11 H19 119.69650
49 Bend C10 N12 O13 117.56148
50 Bend C10 N12 O14 117.17706
51 Bend O13 N12 O14 125.24426
52 Bend C9 C15 H20 110.93253
53 Bend C9 C15 H21 110.83995
54 Bend C9 C15 H22 110.94168
55 Bend H20 C15 H21 107.57467
56 Bend H20 C15 H22 108.83939
57 Bend H21 C15 H22 107.58245
58 Bend N2 O16 H23 106.74295
59 Dihedral O1 N2 C3 C4 154.81206
60 Dihedral O1 N2 C3 C11 -30.66520
61 Dihedral O1 N2 O16 H23 -56.16273
62 Dihedral N2 C3 C4 C5 176.40121
63 Dihedral N2 C3 C4 H18 -3.03807
64 Dihedral N2 C3 C11 C10 -176.17169
65 Dihedral N2 C3 C11 H19 4.08405
66 Dihedral C3 N2 O1 H17 147.71034
67 Dihedral C3 N2 O16 H23 63.53351
68 Dihedral C3 C4 C5 N6 178.33305
69 Dihedral C3 C4 C5 C9 -1.31928
70 Dihedral C3 C11 C10 C9 0.99716
71 Dihedral C3 C11 C10 N12 -178.34029
72 Dihedral C4 C3 N2 O16 35.15089
73 Dihedral C4 C3 C11 C10 -1.61849
74 Dihedral C4 C3 C11 H19 178.63725
75 Dihedral C4 C5 N6 O7 39.01819
76 Dihedral C4 C5 N6 O8 -139.50293
77 Dihedral C4 C5 C9 C10 0.62519
78 Dihedral C4 C5 C9 C15 -175.12212
79 Dihedral C5 C4 C3 C11 1.77020
80 Dihedral C5 C9 C10 C11 -0.46195
81 Dihedral C5 C9 C10 N12 178.84263
82 Dihedral C5 C9 C15 H20 27.18576
83 Dihedral C5 C9 C15 H21 -92.25502
84 Dihedral C5 C9 C15 H22 148.28846
85 Dihedral N6 C5 C4 H18 -2.22052
86 Dihedral N6 C5 C9 C10 -179.01003
87 Dihedral N6 C5 C9 C15 5.24266
88 Dihedral O7 N6 C5 C9 -141.31373
89 Dihedral O8 N6 C5 C9 40.16514
90 Dihedral C9 C5 C4 H18 178.12715
91 Dihedral C9 C10 C11 H19 -179.25508
92 Dihedral C9 C10 N12 O13 -39.79793
93 Dihedral C9 C10 N12 O14 141.63082
94 Dihedral C10 C9 C15 H20 -148.13435
95 Dihedral C10 C9 C15 H21 92.42487
96 Dihedral C10 C9 C15 H22 -27.03165
97 Dihedral C11 C3 N2 O16 -150.32637
98 Dihedral C11 C3 C4 H18 -177.66908
99 Dihedral C11 C10 C9 C15 175.28205
100 Dihedral C11 C10 N12 O13 139.57001
101 Dihedral C11 C10 N12 O14 -39.00124
102 Dihedral N12 C10 C9 C15 -5.41337
103 Dihedral N12 C10 C11 H19 1.40746
104 Dihedral O16 N2 O1 H17 -90.62602
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 49062
iupac = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O
mformula = C7H7N3O6
InChI = InChI=1S/C7H7N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11-12H,1H3
smiles = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O
esmiles = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.81 eV
---- ----
--- -- ---
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
----------
-- -- -- -
8 - - - -
--- -- ---
- - - - --
7 - - - -
8 - - - -
7 - - - -
8 - - - -
9 - - - -
14 - - - -
11 - - - -
8 - - - -
8 - - - -
7 - - - -
8 - - - -
8 - - - -
11 - - - -
9 - - - -
10 - - - -
9 - - - -
17 - - - -
15 - - - -
18 - - - -
16 - - - -
11 - - - -
--- -- ---
---- ---- LUMO= -3.21 eV
HOMO= -7.00 eV ++++ ++++
9 + + + +
6 + + + +
++ ++ ++ +
7 + + + +
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
++++ ++++
++++++++++
-34.49 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.49 2.00 restricted -34.48 2.00 restricted -31.40 2.00 restricted -29.81 2.00 restricted -29.81 2.00 restricted -28.36 2.00 restricted -25.33 2.00 restricted -23.54 2.00 restricted -23.22 2.00 restricted -21.34 2.00 restricted -20.78 2.00 restricted -19.75 2.00 restricted -18.91 2.00 restricted -17.19 2.00 restricted -17.03 2.00 restricted -16.43 2.00 restricted -16.11 2.00 restricted -15.69 2.00 restricted -15.43 2.00 restricted -15.16 2.00 restricted -15.06 2.00 restricted -14.80 2.00 restricted -14.40 2.00 restricted -13.83 2.00 restricted -13.64 2.00 restricted -13.26 2.00 restricted -12.39 2.00 restricted -12.14 2.00 restricted -11.71 2.00 restricted -11.27 2.00 restricted -11.03 2.00 restricted -10.92 2.00 restricted -9.91 2.00 restricted -9.64 2.00 restricted -9.55 2.00 restricted -9.52 2.00 restricted -9.43 2.00 restricted -9.35 2.00 restricted -9.26 2.00 restricted -9.08 2.00 restricted -8.52 2.00 restricted -8.05 2.00 restricted -7.00 2.00 restricted -3.21 0.00 restricted -3.17 0.00 restricted -1.16 0.00 restricted -0.89 0.00 restricted -0.21 0.00 restricted 0.06 0.00 restricted 0.26 0.00 restricted 0.64 0.00 restricted 0.69 0.00 restricted 0.88 0.00 restricted 0.94 0.00 restricted 1.10 0.00 restricted 1.53 0.00 restricted 1.83 0.00 restricted 1.87 0.00 restricted 1.93 0.00 restricted 2.24 0.00 restricted 2.37 0.00 restricted 2.43 0.00 restricted 2.58 0.00 restricted 2.78 0.00 restricted 2.90 0.00 restricted 2.93 0.00 restricted 3.05 0.00 restricted 3.15 0.00 restricted 3.24 0.00 restricted 3.33 0.00 restricted 3.46 0.00 restricted 3.64 0.00 restricted 3.71 0.00 restricted 3.84 0.00 restricted 4.05 0.00 restricted 4.18 0.00 restricted 4.20 0.00 restricted 4.29 0.00 restricted 4.33 0.00 restricted 4.42 0.00 restricted 4.58 0.00 restricted 4.75 0.00 restricted 4.79 0.00 restricted 4.89 0.00 restricted 4.97 0.00 restricted 5.07 0.00 restricted 5.23 0.00 restricted 5.38 0.00 restricted 5.54 0.00 restricted 5.57 0.00 restricted 5.90 0.00 restricted 5.98 0.00 restricted 6.12 0.00 restricted 6.32 0.00 restricted 6.40 0.00 restricted 6.50 0.00 restricted 6.67 0.00 restricted 6.72 0.00 restricted 6.82 0.00 restricted 7.18 0.00 restricted 7.40 0.00 restricted 7.46 0.00 restricted 7.49 0.00 restricted 7.64 0.00 restricted 7.67 0.00 restricted 7.89 0.00 restricted 8.05 0.00 restricted 8.21 0.00 restricted 8.33 0.00 restricted 8.38 0.00 restricted 8.43 0.00 restricted 8.69 0.00 restricted 8.72 0.00 restricted 8.92 0.00 restricted 8.98 0.00 restricted 9.11 0.00 restricted 9.17 0.00 restricted 9.30 0.00 restricted 9.45 0.00 restricted 9.51 0.00 restricted 9.53 0.00 restricted 9.78 0.00 restricted 9.95 0.00 restricted 10.11 0.00 restricted 10.30 0.00 restricted 10.49 0.00 restricted 10.63 0.00 restricted 10.71 0.00 restricted 11.25 0.00 restricted 11.47 0.00 restricted 11.81 0.00 restricted 11.88 0.00 restricted 12.02 0.00 restricted 12.28 0.00 restricted 12.73 0.00 restricted 12.85 0.00 restricted 12.97 0.00 restricted 13.15 0.00 restricted 13.41 0.00 restricted 13.70 0.00 restricted 13.93 0.00 restricted 13.96 0.00 restricted 14.44 0.00 restricted 14.47 0.00 restricted 14.73 0.00 restricted 14.96 0.00 restricted 15.03 0.00 restricted 15.36 0.00 restricted 15.53 0.00 restricted 15.71 0.00 restricted 15.99 0.00 restricted 16.35 0.00 restricted 16.51 0.00 restricted 16.75 0.00 restricted 16.95 0.00 restricted 17.35 0.00 restricted 17.51 0.00 restricted 17.84 0.00 restricted 17.88 0.00 restricted 18.05 0.00 restricted 18.15 0.00 restricted 18.33 0.00 restricted 18.51 0.00 restricted 18.74 0.00 restricted 19.07 0.00 restricted 19.11 0.00 restricted 19.24 0.00 restricted 19.93 0.00 restricted 20.03 0.00 restricted 20.21 0.00 restricted 20.48 0.00 restricted 20.76 0.00 restricted 21.01 0.00 restricted 21.03 0.00 restricted 21.79 0.00 restricted 21.80 0.00 restricted 21.92 0.00 restricted 22.17 0.00 restricted 22.60 0.00 restricted 22.92 0.00 restricted 23.08 0.00 restricted 23.40 0.00 restricted 23.52 0.00 restricted 23.75 0.00 restricted 24.22 0.00 restricted 24.41 0.00 restricted 24.92 0.00 restricted 25.02 0.00 restricted 25.25 0.00 restricted 25.48 0.00 restricted 25.66 0.00 restricted 25.89 0.00 restricted 26.21 0.00 restricted 26.68 0.00 restricted 26.72 0.00 restricted 27.61 0.00 restricted 27.73 0.00 restricted 27.85 0.00 restricted 28.08 0.00 restricted 28.17 0.00 restricted 28.64 0.00 restricted 29.08 0.00 restricted 29.16 0.00 restricted 29.24 0.00 restricted 29.65 0.00 restricted 29.69 0.00 restricted 29.83 0.00 restricted 30.06 0.00 restricted 30.12 0.00 restricted 30.54 0.00 restricted 30.66 0.00 restricted 30.84 0.00 restricted 30.97 0.00 restricted 31.16 0.00 restricted 31.28 0.00 restricted 31.41 0.00 restricted 31.53 0.00 restricted 31.63 0.00 restricted 31.96 0.00 restricted 32.11 0.00 restricted 32.19 0.00 restricted 32.38 0.00 restricted 32.64 0.00 restricted 32.67 0.00 restricted 32.90 0.00 restricted 33.14 0.00 restricted 33.23 0.00 restricted 33.31 0.00 restricted 33.53 0.00 restricted 33.66 0.00 restricted 33.90 0.00 restricted 34.16 0.00 restricted 34.63 0.00 restricted 34.89 0.00 restricted 35.16 0.00 restricted 35.26 0.00 restricted 35.40 0.00 restricted 35.79 0.00 restricted 35.90 0.00 restricted 36.46 0.00 restricted 36.67 0.00 restricted 36.92 0.00 restricted 37.13 0.00 restricted 37.25 0.00 restricted 37.41 0.00 restricted 37.66 0.00 restricted 38.08 0.00 restricted 38.33 0.00 restricted 38.49 0.00 restricted 38.99 0.00 restricted 39.27 0.00 restricted 39.46 0.00 restricted 39.71 0.00 restricted 40.19 0.00 restricted 40.31 0.00 restricted 40.67 0.00 restricted 40.88 0.00 restricted 41.00 0.00 restricted 41.22 0.00 restricted 41.48 0.00 restricted 41.84 0.00 restricted 41.95 0.00 restricted 42.90 0.00 restricted 42.99 0.00 restricted 43.21 0.00 restricted 43.53 0.00 restricted 43.71 0.00 restricted 44.09 0.00 restricted 44.22 0.00 restricted 44.69 0.00 restricted 44.80 0.00 restricted 45.42 0.00 restricted 45.99 0.00 restricted 47.37 0.00 restricted 47.58 0.00 restricted 48.03 0.00 restricted 48.37 0.00 restricted 48.44 0.00 restricted 48.69 0.00 restricted 48.89 0.00 restricted 49.42 0.00 restricted 49.74 0.00 restricted 50.01 0.00 restricted 50.90 0.00 restricted 51.19 0.00 restricted 51.46 0.00 restricted 51.95 0.00 restricted 54.16 0.00 restricted 54.65 0.00 restricted 55.12 0.00 restricted 55.52 0.00 restricted 56.17 0.00 restricted 56.58 0.00 restricted 56.90 0.00 restricted 57.08 0.00 restricted 57.25 0.00 restricted 58.30 0.00 restricted 58.79 0.00 restricted 59.39 0.00 restricted 60.07 0.00 restricted 60.81 0.00 restricted 61.50 0.00 restricted 61.87 0.00 restricted 62.33 0.00 restricted 62.68 0.00 restricted 63.44 0.00 restricted 63.74 0.00 restricted 65.03 0.00 restricted 65.53 0.00 restricted 67.35 0.00 restricted 67.69 0.00 restricted 67.81 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 62.98 19.98 63.00 50.00 62.50 19.50 63.00 100.00 61.72 18.72 63.00 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 = 98.537 kcal/mol ( 0.157029) vibrational contribution to enthalpy correction = 105.771 kcal/mol ( 0.168557) vibrational contribution to Entropy = 46.360 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 = 0.168557 kcal/mol ( 105.771 kcal/mol)
- model vibrational DOS enthalpy correction = 0.168575 kcal/mol ( 105.783 kcal/mol)
- vibrational DOS Entropy = 0.000075 ( 46.943 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 46.978 cal/mol-k)
- original gas Energy = -886.548421 (-556317.529 kcal/mol)
- original gas Enthalpy = -886.376089 (-556209.389 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -886.376089 (-556209.389 kcal/mol, delta= -0.000)
- model DOS gas Enthalpy = -886.376070 (-556209.377 kcal/mol, delta= 0.011)
- original gas Entropy = 0.000193 ( 121.232 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.815 cal/mol-k,delta= 0.583)
- model DOS gas Entropy = 0.000194 ( 121.850 cal/mol-k,delta= 0.618)
- original gas Free Energy = -886.433690 (-556245.534 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -886.433967 (-556245.708 kcal/mol, delta= -0.174)
- model DOS gas Free Energy = -886.433965 (-556245.707 kcal/mol, delta= -0.173)
- original sol Free Energy = -886.462701 (-556263.739 kcal/mol)
- unadjusted DOS sol Free Energy = -886.462978 (-556263.913 kcal/mol)
- model DOS sol Free Energy = -886.462977 (-556263.912 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.168238 kcal/mol ( 105.571 kcal/mol)
- model vibrational DOS enthalpy correction = 0.168801 kcal/mol ( 105.924 kcal/mol)
- vibrational DOS Entropy = 0.000073 ( 45.855 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 46.924 cal/mol-k)
- original gas Energy = -886.548421 (-556317.529 kcal/mol)
- original gas Enthalpy = -886.376089 (-556209.389 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -886.376408 (-556209.589 kcal/mol, delta= -0.200)
- model DOS gas Enthalpy = -886.375845 (-556209.236 kcal/mol, delta= 0.153)
- original gas Entropy = 0.000193 ( 121.232 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000192 ( 120.727 cal/mol-k,delta= -0.505)
- model DOS gas Entropy = 0.000194 ( 121.796 cal/mol-k,delta= 0.564)
- original gas Free Energy = -886.433690 (-556245.534 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -886.433769 (-556245.584 kcal/mol, delta= -0.050)
- model DOS gas Free Energy = -886.433714 (-556245.549 kcal/mol, delta= -0.015)
- original sol Free Energy = -886.462701 (-556263.739 kcal/mol)
- unadjusted DOS sol Free Energy = -886.462780 (-556263.789 kcal/mol)
- model DOS sol Free Energy = -886.462726 (-556263.754 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.167807 kcal/mol ( 105.301 kcal/mol)
- model vibrational DOS enthalpy correction = 0.169263 kcal/mol ( 106.214 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.626 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.287 cal/mol-k)
- original gas Energy = -886.548421 (-556317.529 kcal/mol)
- original gas Enthalpy = -886.376089 (-556209.389 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -886.376838 (-556209.859 kcal/mol, delta= -0.471)
- model DOS gas Enthalpy = -886.375382 (-556208.946 kcal/mol, delta= 0.443)
- original gas Entropy = 0.000193 ( 121.232 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000189 ( 118.498 cal/mol-k,delta= -2.734)
- model DOS gas Entropy = 0.000193 ( 121.159 cal/mol-k,delta= -0.073)
- original gas Free Energy = -886.433690 (-556245.534 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -886.433140 (-556245.189 kcal/mol, delta= 0.345)
- model DOS gas Free Energy = -886.432949 (-556245.069 kcal/mol, delta= 0.465)
- original sol Free Energy = -886.462701 (-556263.739 kcal/mol)
- unadjusted DOS sol Free Energy = -886.462152 (-556263.394 kcal/mol)
- model DOS sol Free Energy = -886.461960 (-556263.274 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.046
2 0.000 0.119
3 0.000 0.233
4 0.000 0.019
5 0.000 0.036
6 0.000 0.108
7 20.780 0.173
8 70.110 0.409
9 77.480 0.181
10 113.350 2.118
11 116.760 0.309
12 150.140 0.346
13 179.500 0.476
14 194.250 3.715
15 210.500 0.519
16 267.540 0.156
17 311.970 0.878
18 321.900 0.796
19 335.710 0.665
20 348.810 1.482
21 374.440 0.887
22 408.960 14.251
23 428.660 30.349
24 462.080 1.558
25 476.000 0.300
26 499.060 20.006
27 526.160 4.240
28 582.550 23.762
29 653.890 17.495
30 670.760 0.218
31 687.840 2.424
32 741.070 12.866
33 744.760 9.582
34 788.360 7.998
35 791.280 0.562
36 814.960 4.591
37 893.480 7.157
38 914.510 5.842
39 930.580 6.782
40 941.440 1.352
41 972.080 22.596
42 1049.420 3.203
43 1051.010 6.596
44 1057.440 4.729
45 1114.070 4.348
46 1214.940 7.088
47 1240.480 1.264
48 1250.750 0.993
49 1334.910 5.714
50 1377.380 103.616
51 1383.740 19.264
52 1407.780 20.472
53 1425.790 21.970
54 1431.820 8.675
55 1434.060 3.844
56 1482.530 11.793
57 1487.610 8.920
58 1504.900 37.278
59 1585.600 19.940
60 1597.430 114.625
61 1604.710 4.579
62 1663.380 7.390
63 3078.810 9.113
64 3124.220 1.819
65 3146.320 1.521
66 3237.820 7.194
67 3257.110 14.921
68 3619.800 3.158
69 3774.960 28.371
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = BXRYOFGHBLNQFH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1242 -757.066 -745.484 -730.638 509.888 -23.550 A + BCD + E --> ABCDE "TNT + 2.00 [H+] ^{1} + 2.00 [SHE] --> ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.