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)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:ethanol} ^{-1} are: 73812
Use id=% instead of esmiles to print other entries.
mformula = C7H6N3O7
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O anion
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 = 73812
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-346505-2022-5-8-17:38:20 (download)
lumo-restricted.cube-346505-2022-5-8-17:38:20 (download)
mo_orbital_tifany-155928.out00-305355-2022-5-8-22:54:20 (download)
image_resset: api/image_reset/73812
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 23273.600000 seconds (0 days 6 hours 27 minutes 53 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73812
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O anion
mformula = C7H6N3O7
inchi = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11H,1H3/t7-/m0/s1
inchikey = DZAIWVHMHRTCRL-ZETCQYMHSA-N
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:ethanol} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -961.294221 Hartrees
enthalpy correct.= 0.165396 Hartrees
entropy = 121.703 cal/mol-K
solvation energy = -43.400 kcal/mol solvation_type = COSMO-SMD:ethanol
Sitkoff cavity dispersion = 2.794 kcal/mol
Honig cavity dispersion = 9.670 kcal/mol
ASA solvent accesible surface area = 386.810 Angstrom2
ASA solvent accesible volume = 369.825 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 C1 C2 1.51025
2 Stretch C1 C3 1.37386
3 Stretch C1 C14 1.44082
4 Stretch C2 H18 1.08462
5 Stretch C2 H19 1.08868
6 Stretch C2 H20 1.08475
7 Stretch C3 N4 1.44684
8 Stretch C3 C7 1.50147
9 Stretch N4 O5 1.23731
10 Stretch N4 O6 1.23671
11 Stretch C7 O8 1.45329
12 Stretch C7 C9 1.49167
13 Stretch C7 H21 1.08787
14 Stretch O8 H22 0.96460
15 Stretch C9 N10 1.41661
16 Stretch C9 C13 1.36172
17 Stretch N10 O11 1.23958
18 Stretch N10 O12 1.25159
19 Stretch C13 C14 1.39963
20 Stretch C13 H23 1.07708
21 Stretch C14 N15 1.42743
22 Stretch N15 O16 1.24384
23 Stretch N15 O17 1.24293
24 Bend C2 C1 C3 122.68197
25 Bend C2 C1 C14 120.15313
26 Bend C3 C1 C14 116.62351
27 Bend C1 C2 H18 110.73211
28 Bend C1 C2 H19 111.00650
29 Bend C1 C2 H20 110.26198
30 Bend H18 C2 H19 107.40267
31 Bend H18 C2 H20 110.07473
32 Bend H19 C2 H20 107.26483
33 Bend C1 C3 N4 121.59719
34 Bend C1 C3 C7 125.46496
35 Bend N4 C3 C7 112.93532
36 Bend C3 N4 O5 118.02079
37 Bend C3 N4 O6 119.62384
38 Bend O5 N4 O6 122.34542
39 Bend C3 C7 O8 107.83528
40 Bend C3 C7 C9 110.38634
41 Bend C3 C7 H21 109.20322
42 Bend O8 C7 C9 111.58988
43 Bend O8 C7 H21 107.41079
44 Bend C9 C7 H21 110.31811
45 Bend C7 O8 H22 105.04548
46 Bend C7 C9 N10 116.89917
47 Bend C7 C9 C13 122.89945
48 Bend N10 C9 C13 119.98438
49 Bend C9 N10 O11 120.49259
50 Bend C9 N10 O12 117.15604
51 Bend O11 N10 O12 122.35018
52 Bend C9 C13 C14 120.79204
53 Bend C9 C13 H23 120.07551
54 Bend C14 C13 H23 119.12801
55 Bend C1 C14 C13 121.24012
56 Bend C1 C14 N15 122.44637
57 Bend C13 C14 N15 116.30779
58 Bend C14 N15 O16 118.81864
59 Bend C14 N15 O17 119.28696
60 Bend O16 N15 O17 121.86909
61 Dihedral C1 C3 N4 O5 -151.81269
62 Dihedral C1 C3 N4 O6 29.30798
63 Dihedral C1 C3 C7 O8 -107.57515
64 Dihedral C1 C3 C7 C9 14.56106
65 Dihedral C1 C3 C7 H21 136.00724
66 Dihedral C1 C14 C13 C9 8.10102
67 Dihedral C1 C14 C13 H23 -172.66461
68 Dihedral C1 C14 N15 O16 163.31485
69 Dihedral C1 C14 N15 O17 -18.48030
70 Dihedral C2 C1 C3 N4 5.29273
71 Dihedral C2 C1 C3 C7 -174.08709
72 Dihedral C2 C1 C14 C13 162.00866
73 Dihedral C2 C1 C14 N15 -17.08904
74 Dihedral C3 C1 C2 H18 25.15177
75 Dihedral C3 C1 C2 H19 -94.05122
76 Dihedral C3 C1 C2 H20 147.22140
77 Dihedral C3 C1 C14 C13 -9.77785
78 Dihedral C3 C1 C14 N15 171.12445
79 Dihedral C3 C7 O8 H22 -168.37482
80 Dihedral C3 C7 C9 N10 169.08126
81 Dihedral C3 C7 C9 C13 -16.28089
82 Dihedral N4 C3 C1 C14 176.85313
83 Dihedral N4 C3 C7 O8 72.99843
84 Dihedral N4 C3 C7 C9 -164.86536
85 Dihedral N4 C3 C7 H21 -43.41917
86 Dihedral O5 N4 C3 C7 27.63883
87 Dihedral O6 N4 C3 C7 -151.24050
88 Dihedral C7 C3 C1 C14 -2.52669
89 Dihedral C7 C9 N10 O11 -177.14461
90 Dihedral C7 C9 N10 O12 3.24260
91 Dihedral C7 C9 C13 C14 6.21362
92 Dihedral C7 C9 C13 H23 -173.01353
93 Dihedral O8 C7 C9 N10 -71.02043
94 Dihedral O8 C7 C9 C13 103.61742
95 Dihedral C9 C7 O8 H22 70.23472
96 Dihedral C9 C13 C14 N15 -172.74840
97 Dihedral N10 C9 C7 H21 48.29867
98 Dihedral N10 C9 C13 C14 -179.30776
99 Dihedral N10 C9 C13 H23 1.46509
100 Dihedral O11 N10 C9 C13 8.05280
101 Dihedral O12 N10 C9 C13 -171.55999
102 Dihedral C13 C9 C7 H21 -137.06348
103 Dihedral C13 C14 N15 O16 -15.82455
104 Dihedral C13 C14 N15 O17 162.38029
105 Dihedral C14 C1 C2 H18 -146.12061
106 Dihedral C14 C1 C2 H19 94.67640
107 Dihedral C14 C1 C2 H20 -24.05098
108 Dihedral N15 C14 C13 H23 6.48597
109 Dihedral H21 C7 O8 H22 -50.79324
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73812
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O anion
mformula = C7H6N3O7
InChI = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11H,1H3/t7-/m0/s1
smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:ethanol} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO-SMD:ethanol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.23 eV
---- ----
-- -- -- -
--- -- ---
--- -- ---
-- -- -- -
--- -- ---
6 - - - -
6 - - - -
--- -- ---
-- -- -- -
6 - - - -
9 - - - -
7 - - - -
8 - - - -
8 - - - -
13 - - - -
11 - - - -
13 - - - -
8 - - - -
7 - - - -
7 - - - -
7 - - - -
7 - - - -
11 - - - -
9 - - - -
10 - - - -
9 - - - -
16 - - - -
16 - - - -
18 - - - -
17 - - - -
10 - - - -
-- -- -- -
---- ---- LUMO= -3.07 eV
HOMO= -6.12 eV ++++ ++++
11 + + + +
+ + + + ++
+++ ++ +++
9 + + + +
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-33.62 eV +++ ++ +++
spin eig occ ---------------------------- restricted -33.62 2.00 restricted -33.34 2.00 restricted -33.33 2.00 restricted -28.85 2.00 restricted -28.62 2.00 restricted -28.54 2.00 restricted -28.13 2.00 restricted -24.61 2.00 restricted -23.05 2.00 restricted -22.71 2.00 restricted -20.72 2.00 restricted -20.03 2.00 restricted -19.35 2.00 restricted -18.25 2.00 restricted -16.44 2.00 restricted -16.31 2.00 restricted -15.68 2.00 restricted -15.16 2.00 restricted -14.88 2.00 restricted -14.68 2.00 restricted -14.57 2.00 restricted -14.53 2.00 restricted -14.47 2.00 restricted -14.21 2.00 restricted -14.15 2.00 restricted -13.87 2.00 restricted -13.34 2.00 restricted -13.01 2.00 restricted -11.70 2.00 restricted -11.64 2.00 restricted -11.13 2.00 restricted -10.74 2.00 restricted -10.26 2.00 restricted -9.68 2.00 restricted -9.16 2.00 restricted -8.98 2.00 restricted -8.92 2.00 restricted -8.83 2.00 restricted -8.79 2.00 restricted -8.71 2.00 restricted -8.61 2.00 restricted -8.30 2.00 restricted -8.20 2.00 restricted -8.04 2.00 restricted -7.76 2.00 restricted -6.12 2.00 restricted -3.07 0.00 restricted -2.86 0.00 restricted -1.48 0.00 restricted -0.11 0.00 restricted 0.12 0.00 restricted 0.30 0.00 restricted 0.47 0.00 restricted 0.68 0.00 restricted 1.12 0.00 restricted 1.16 0.00 restricted 1.28 0.00 restricted 1.32 0.00 restricted 1.60 0.00 restricted 1.90 0.00 restricted 2.15 0.00 restricted 2.26 0.00 restricted 2.47 0.00 restricted 2.64 0.00 restricted 2.77 0.00 restricted 2.85 0.00 restricted 3.00 0.00 restricted 3.15 0.00 restricted 3.17 0.00 restricted 3.34 0.00 restricted 3.46 0.00 restricted 3.57 0.00 restricted 3.63 0.00 restricted 3.81 0.00 restricted 3.95 0.00 restricted 4.07 0.00 restricted 4.20 0.00 restricted 4.25 0.00 restricted 4.43 0.00 restricted 4.57 0.00 restricted 4.64 0.00 restricted 4.73 0.00 restricted 4.85 0.00 restricted 4.91 0.00 restricted 5.06 0.00 restricted 5.21 0.00 restricted 5.26 0.00 restricted 5.37 0.00 restricted 5.46 0.00 restricted 5.70 0.00 restricted 5.75 0.00 restricted 5.93 0.00 restricted 6.03 0.00 restricted 6.12 0.00 restricted 6.26 0.00 restricted 6.38 0.00 restricted 6.48 0.00 restricted 6.64 0.00 restricted 6.81 0.00 restricted 6.94 0.00 restricted 6.98 0.00 restricted 7.09 0.00 restricted 7.30 0.00 restricted 7.42 0.00 restricted 7.57 0.00 restricted 7.78 0.00 restricted 7.89 0.00 restricted 8.02 0.00 restricted 8.11 0.00 restricted 8.13 0.00 restricted 8.34 0.00 restricted 8.55 0.00 restricted 8.56 0.00 restricted 8.68 0.00 restricted 8.71 0.00 restricted 8.84 0.00 restricted 8.88 0.00 restricted 9.04 0.00 restricted 9.18 0.00 restricted 9.28 0.00 restricted 9.47 0.00 restricted 9.51 0.00 restricted 9.63 0.00 restricted 9.79 0.00 restricted 9.89 0.00 restricted 10.00 0.00 restricted 10.20 0.00 restricted 10.38 0.00 restricted 10.48 0.00 restricted 10.68 0.00 restricted 10.85 0.00 restricted 10.95 0.00 restricted 11.15 0.00 restricted 11.35 0.00 restricted 11.55 0.00 restricted 11.91 0.00 restricted 12.21 0.00 restricted 12.62 0.00 restricted 12.76 0.00 restricted 13.12 0.00 restricted 13.25 0.00 restricted 13.34 0.00 restricted 13.56 0.00 restricted 13.70 0.00 restricted 13.86 0.00 restricted 14.20 0.00 restricted 14.34 0.00 restricted 14.55 0.00 restricted 14.75 0.00 restricted 14.92 0.00 restricted 15.22 0.00 restricted 15.34 0.00 restricted 15.48 0.00 restricted 15.65 0.00 restricted 15.93 0.00 restricted 16.12 0.00 restricted 16.37 0.00 restricted 16.83 0.00 restricted 16.99 0.00 restricted 17.30 0.00 restricted 17.53 0.00 restricted 17.77 0.00 restricted 17.93 0.00 restricted 18.01 0.00 restricted 18.26 0.00 restricted 18.46 0.00 restricted 18.54 0.00 restricted 18.83 0.00 restricted 18.93 0.00 restricted 19.52 0.00 restricted 19.62 0.00 restricted 19.99 0.00 restricted 20.19 0.00 restricted 20.33 0.00 restricted 20.49 0.00 restricted 21.03 0.00 restricted 21.35 0.00 restricted 21.58 0.00 restricted 21.87 0.00 restricted 22.16 0.00 restricted 22.61 0.00 restricted 22.95 0.00 restricted 23.23 0.00 restricted 23.67 0.00 restricted 23.94 0.00 restricted 24.16 0.00 restricted 24.49 0.00 restricted 24.63 0.00 restricted 24.68 0.00 restricted 25.05 0.00 restricted 25.35 0.00 restricted 25.60 0.00 restricted 26.04 0.00 restricted 26.28 0.00 restricted 26.31 0.00 restricted 26.74 0.00 restricted 27.20 0.00 restricted 27.53 0.00 restricted 27.88 0.00 restricted 28.02 0.00 restricted 28.31 0.00 restricted 28.39 0.00 restricted 28.54 0.00 restricted 28.71 0.00 restricted 29.20 0.00 restricted 29.26 0.00 restricted 29.50 0.00 restricted 29.66 0.00 restricted 29.87 0.00 restricted 29.97 0.00 restricted 30.10 0.00 restricted 30.25 0.00 restricted 30.33 0.00 restricted 30.68 0.00 restricted 31.06 0.00 restricted 31.12 0.00 restricted 31.14 0.00 restricted 31.31 0.00 restricted 31.56 0.00 restricted 31.72 0.00 restricted 32.00 0.00 restricted 32.05 0.00 restricted 32.30 0.00 restricted 32.63 0.00 restricted 32.75 0.00 restricted 32.82 0.00 restricted 33.01 0.00 restricted 33.08 0.00 restricted 33.32 0.00 restricted 33.39 0.00 restricted 33.69 0.00 restricted 33.89 0.00 restricted 34.09 0.00 restricted 34.12 0.00 restricted 34.25 0.00 restricted 34.35 0.00 restricted 34.45 0.00 restricted 34.74 0.00 restricted 34.91 0.00 restricted 35.04 0.00 restricted 35.26 0.00 restricted 35.60 0.00 restricted 35.77 0.00 restricted 35.79 0.00 restricted 36.07 0.00 restricted 36.68 0.00 restricted 36.79 0.00 restricted 36.98 0.00 restricted 37.30 0.00 restricted 37.54 0.00 restricted 37.95 0.00 restricted 38.11 0.00 restricted 38.42 0.00 restricted 38.69 0.00 restricted 38.81 0.00 restricted 39.02 0.00 restricted 39.34 0.00 restricted 39.68 0.00 restricted 40.02 0.00 restricted 40.12 0.00 restricted 40.32 0.00 restricted 40.79 0.00 restricted 41.10 0.00 restricted 41.21 0.00 restricted 41.61 0.00 restricted 41.85 0.00 restricted 42.26 0.00 restricted 42.38 0.00 restricted 42.63 0.00 restricted 42.85 0.00 restricted 42.97 0.00 restricted 43.16 0.00 restricted 43.50 0.00 restricted 44.04 0.00 restricted 44.43 0.00 restricted 44.64 0.00 restricted 44.70 0.00 restricted 45.08 0.00 restricted 45.59 0.00 restricted 46.31 0.00 restricted 46.50 0.00 restricted 46.91 0.00 restricted 47.41 0.00 restricted 47.71 0.00 restricted 48.52 0.00 restricted 48.84 0.00 restricted 49.79 0.00 restricted 50.04 0.00 restricted 50.33 0.00 restricted 50.92 0.00 restricted 51.24 0.00 restricted 51.66 0.00 restricted 51.87 0.00 restricted 52.05 0.00 restricted 52.63 0.00 restricted 53.17 0.00 restricted 53.62 0.00 restricted 53.73 0.00 restricted 55.03 0.00 restricted 55.52 0.00 restricted 55.80 0.00 restricted 56.57 0.00 restricted 57.16 0.00 restricted 57.53 0.00 restricted 57.80 0.00 restricted 58.26 0.00 restricted 58.63 0.00 restricted 59.62 0.00 restricted 60.20 0.00 restricted 61.10 0.00 restricted 61.45 0.00 restricted 62.35 0.00 restricted 62.82 0.00 restricted 63.19 0.00 restricted 63.79 0.00 restricted 65.47 0.00 restricted 65.91 0.00 restricted 67.23 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 63.00 19.00 63.00 50.00 62.62 18.62 63.00 100.00 61.70 17.70 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 = 94.032 kcal/mol ( 0.149849) vibrational contribution to enthalpy correction = 101.419 kcal/mol ( 0.161621) vibrational contribution to Entropy = 46.485 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 = 0.161625 kcal/mol ( 101.421 kcal/mol)
- model vibrational DOS enthalpy correction = 0.161628 kcal/mol ( 101.423 kcal/mol)
- vibrational DOS Entropy = 0.000074 ( 46.624 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.629 cal/mol-k)
- original gas Energy = -961.294221 (-603221.226 kcal/mol)
- original gas Enthalpy = -961.128825 (-603117.438 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.128821 (-603117.436 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -961.128818 (-603117.434 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000194 ( 121.703 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.842 cal/mol-k,delta= 0.139)
- model DOS gas Entropy = 0.000194 ( 121.847 cal/mol-k,delta= 0.144)
- original gas Free Energy = -961.186650 (-603153.724 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.186711 (-603153.763 kcal/mol, delta= -0.039)
- model DOS gas Free Energy = -961.186711 (-603153.763 kcal/mol, delta= -0.039)
- original sol Free Energy = -961.255812 (-603197.124 kcal/mol)
- unadjusted DOS sol Free Energy = -961.255874 (-603197.163 kcal/mol)
- model DOS sol Free Energy = -961.255874 (-603197.163 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.161421 kcal/mol ( 101.293 kcal/mol)
- model vibrational DOS enthalpy correction = 0.161831 kcal/mol ( 101.551 kcal/mol)
- vibrational DOS Entropy = 0.000076 ( 47.878 cal/mol-k)
- model vibrational DOS Entropy = 0.000078 ( 48.738 cal/mol-k)
- original gas Energy = -961.294221 (-603221.226 kcal/mol)
- original gas Enthalpy = -961.128825 (-603117.438 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.129024 (-603117.564 kcal/mol, delta= -0.125)
- model DOS gas Enthalpy = -961.128614 (-603117.306 kcal/mol, delta= 0.132)
- original gas Entropy = 0.000194 ( 121.703 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000196 ( 123.096 cal/mol-k,delta= 1.393)
- model DOS gas Entropy = 0.000198 ( 123.956 cal/mol-k,delta= 2.253)
- original gas Free Energy = -961.186650 (-603153.724 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.187511 (-603154.265 kcal/mol, delta= -0.541)
- model DOS gas Free Energy = -961.187510 (-603154.264 kcal/mol, delta= -0.540)
- original sol Free Energy = -961.255812 (-603197.124 kcal/mol)
- unadjusted DOS sol Free Energy = -961.256673 (-603197.665 kcal/mol)
- model DOS sol Free Energy = -961.256672 (-603197.664 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.160868 kcal/mol ( 100.946 kcal/mol)
- model vibrational DOS enthalpy correction = 0.162311 kcal/mol ( 101.852 kcal/mol)
- vibrational DOS Entropy = 0.000072 ( 45.133 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.037 cal/mol-k)
- original gas Energy = -961.294221 (-603221.226 kcal/mol)
- original gas Enthalpy = -961.128825 (-603117.438 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.129578 (-603117.911 kcal/mol, delta= -0.473)
- model DOS gas Enthalpy = -961.128135 (-603117.005 kcal/mol, delta= 0.433)
- original gas Entropy = 0.000194 ( 121.703 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000192 ( 120.351 cal/mol-k,delta= -1.352)
- model DOS gas Entropy = 0.000196 ( 123.255 cal/mol-k,delta= 1.552)
- original gas Free Energy = -961.186650 (-603153.724 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.186761 (-603153.794 kcal/mol, delta= -0.070)
- model DOS gas Free Energy = -961.186697 (-603153.754 kcal/mol, delta= -0.030)
- original sol Free Energy = -961.255812 (-603197.124 kcal/mol)
- unadjusted DOS sol Free Energy = -961.255923 (-603197.194 kcal/mol)
- model DOS sol Free Energy = -961.255859 (-603197.154 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.140
2 0.000 0.167
3 0.000 0.134
4 0.000 0.184
5 0.000 0.352
6 0.000 0.232
7 46.730 0.380
8 67.720 0.337
9 75.560 0.215
10 96.990 0.380
11 108.590 0.376
12 128.970 0.502
13 170.240 0.238
14 198.750 0.503
15 222.370 1.133
16 229.360 0.204
17 249.920 0.315
18 327.580 0.385
19 337.270 0.101
20 347.460 0.642
21 358.190 0.438
22 381.130 0.467
23 415.700 0.184
24 440.770 16.122
25 484.370 1.166
26 510.960 1.176
27 521.890 0.702
28 591.510 1.234
29 652.700 2.146
30 683.010 1.506
31 693.450 1.451
32 729.870 1.250
33 767.910 1.917
34 781.030 0.379
35 786.360 0.551
36 810.460 1.267
37 818.560 0.202
38 917.810 1.074
39 928.540 3.240
40 964.440 5.131
41 976.390 6.922
42 1035.470 16.450
43 1056.020 5.690
44 1083.060 13.854
45 1117.080 22.243
46 1185.580 6.977
47 1219.530 3.210
48 1240.660 122.335
49 1258.030 135.277
50 1288.540 154.173
51 1353.810 0.530
52 1363.940 0.200
53 1376.870 0.550
54 1409.970 6.741
55 1422.270 32.130
56 1428.140 0.234
57 1464.180 2.150
58 1473.280 21.266
59 1485.010 11.834
60 1520.100 10.706
61 1542.510 19.624
62 1566.900 3.800
63 1638.970 28.512
64 3076.530 1.765
65 3090.530 5.558
66 3124.170 1.816
67 3149.320 1.067
68 3239.300 4.162
69 3775.200 1.700
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DZAIWVHMHRTCRL-ZETCQYMHSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.