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 = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 63091
Use id=% instead of esmiles to print other entries.
mformula = C7H7N2O6
iupac = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=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 = 63091
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-995649-2021-9-19-21:37:4 (download)
homo-restricted.cube-995649-2021-9-19-21:37:4 (download)
cosmo.xyz-995649-2021-9-19-21:37:4 (download)
mo_orbital_tifany-166532.out00-147424-2022-8-4-9:45:38 (download)
image_resset: api/image_reset/63091
Calculation performed by Eric Bylaska - we29676.emsl.pnl.gov
Numbers of cpus used for calculation = 8
Calculation walltime = 131660.400000 seconds (1 days 12 hours 34 minutes 20 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63091
iupac = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O anion
mformula = C7H7N2O6
inchi = InChI=1S/C7H7N2O6/c1-3-5(10)2-4(8(12)13)7(11)6(3)9(14)15/h2,7,10-11H,1H3/t7-/m1/s1
inchikey = NGUBWLWHPLCYGJ-SSDOTTSWSA-N
esmiles = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -831.627804 Hartrees
enthalpy correct.= 0.169289 Hartrees
entropy = 111.426 cal/mol-K
solvation energy = -60.032 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.688 kcal/mol
Honig cavity dispersion = 9.140 kcal/mol
ASA solvent accesible surface area = 365.585 Angstrom2
ASA solvent accesible volume = 345.104 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 22
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.50429
2 Stretch C1 H16 1.08802
3 Stretch C1 H17 1.08922
4 Stretch C1 H18 1.08603
5 Stretch C2 C3 1.40055
6 Stretch C2 C14 1.39626
7 Stretch C3 N4 1.39828
8 Stretch C3 C7 1.50216
9 Stretch N4 O5 1.23774
10 Stretch N4 O6 1.24643
11 Stretch C7 O8 1.44203
12 Stretch C7 C9 1.48655
13 Stretch C7 H19 1.08919
14 Stretch O8 H20 0.96279
15 Stretch C9 N10 1.41676
16 Stretch C9 C13 1.36634
17 Stretch N10 O11 1.23548
18 Stretch N10 O12 1.22839
19 Stretch C13 C14 1.39448
20 Stretch C13 H21 1.08137
21 Stretch C14 O15 1.39874
22 Stretch O15 H22 0.95825
23 Bend C2 C1 H16 110.77259
24 Bend C2 C1 H17 110.59801
25 Bend C2 C1 H18 109.41237
26 Bend H16 C1 H17 106.14763
27 Bend H16 C1 H18 110.52990
28 Bend H17 C1 H18 109.33472
29 Bend C1 C2 C3 124.07975
30 Bend C1 C2 C14 118.39696
31 Bend C3 C2 C14 117.51952
32 Bend C2 C3 N4 121.95778
33 Bend C2 C3 C7 123.80043
34 Bend N4 C3 C7 113.79695
35 Bend C3 N4 O5 121.38279
36 Bend C3 N4 O6 117.65374
37 Bend O5 N4 O6 120.96341
38 Bend C3 C7 O8 111.61883
39 Bend C3 C7 C9 109.20038
40 Bend C3 C7 H19 109.65772
41 Bend O8 C7 C9 108.93141
42 Bend O8 C7 H19 107.54069
43 Bend C9 C7 H19 109.86710
44 Bend C7 O8 H20 104.52894
45 Bend C7 C9 N10 118.24519
46 Bend C7 C9 C13 122.46111
47 Bend N10 C9 C13 119.27333
48 Bend C9 N10 O11 119.43724
49 Bend C9 N10 O12 118.21347
50 Bend O11 N10 O12 122.34753
51 Bend C9 C13 C14 121.26776
52 Bend C9 C13 H21 118.99449
53 Bend C14 C13 H21 119.70738
54 Bend C2 C14 C13 121.09747
55 Bend C2 C14 O15 119.90900
56 Bend C13 C14 O15 118.72148
57 Bend C14 O15 H22 108.04276
58 Dihedral C1 C2 C3 N4 4.24785
59 Dihedral C1 C2 C3 C7 -167.61877
60 Dihedral C1 C2 C14 C13 -174.80196
61 Dihedral C1 C2 C14 O15 -0.86992
62 Dihedral C2 C3 N4 O5 15.31573
63 Dihedral C2 C3 N4 O6 -164.77790
64 Dihedral C2 C3 C7 O8 96.67258
65 Dihedral C2 C3 C7 C9 -23.82841
66 Dihedral C2 C3 C7 H19 -144.26120
67 Dihedral C2 C14 C13 C9 -8.35847
68 Dihedral C2 C14 C13 H21 169.61636
69 Dihedral C2 C14 O15 H22 121.84887
70 Dihedral C3 C2 C1 H16 44.63880
71 Dihedral C3 C2 C1 H17 -72.76920
72 Dihedral C3 C2 C1 H18 166.73596
73 Dihedral C3 C2 C14 C13 5.87526
74 Dihedral C3 C2 C14 O15 179.80730
75 Dihedral C3 C7 O8 H20 69.08344
76 Dihedral C3 C7 C9 N10 -160.54679
77 Dihedral C3 C7 C9 C13 21.10808
78 Dihedral N4 C3 C2 C14 -176.47141
79 Dihedral N4 C3 C7 O8 -75.78912
80 Dihedral N4 C3 C7 C9 163.70989
81 Dihedral N4 C3 C7 H19 43.27710
82 Dihedral O5 N4 C3 C7 -172.06659
83 Dihedral O6 N4 C3 C7 7.83978
84 Dihedral C7 C3 C2 C14 11.66197
85 Dihedral C7 C9 N10 O11 -176.12478
86 Dihedral C7 C9 N10 O12 4.34680
87 Dihedral C7 C9 C13 C14 -6.89427
88 Dihedral C7 C9 C13 H21 175.11677
89 Dihedral O8 C7 C9 N10 77.32028
90 Dihedral O8 C7 C9 C13 -101.02485
91 Dihedral C9 C7 O8 H20 -170.25825
92 Dihedral C9 C13 C14 O15 177.63902
93 Dihedral N10 C9 C7 H19 -40.24239
94 Dihedral N10 C9 C13 C14 174.77698
95 Dihedral N10 C9 C13 H21 -3.21198
96 Dihedral O11 N10 C9 C13 2.27452
97 Dihedral O12 N10 C9 C13 -177.25391
98 Dihedral C13 C9 C7 H19 141.41248
99 Dihedral C13 C14 O15 H22 -64.07551
100 Dihedral C14 C2 C1 H16 -134.63607
101 Dihedral C14 C2 C1 H17 107.95593
102 Dihedral C14 C2 C1 H18 -12.53891
103 Dihedral O15 C14 C13 H21 -4.38615
104 Dihedral H19 C7 O8 H20 -51.23234
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63091
iupac = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O anion
mformula = C7H7N2O6
InChI = InChI=1S/C7H7N2O6/c1-3-5(10)2-4(8(12)13)7(11)6(3)9(14)15/h2,7,10-11H,1H3/t7-/m1/s1
smiles = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O
esmiles = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.74 eV
--- -- ---
---- ----
-- -- -- -
--- -- ---
-- -- -- -
---- ----
6 - - - -
-- -- -- -
--- -- ---
-- -- -- -
6 - - - -
6 - - - -
8 - - - -
7 - - - -
8 - - - -
8 - - - -
13 - - - -
11 - - - -
7 - - - -
7 - - - -
7 - - - -
- - - - --
7 - - - -
9 - - - -
10 - - - -
8 - - - -
8 - - - -
11 - - - -
16 - - - -
14 - - - -
15 - - - -
12 - - - -
9 - - - -
---- ---- LUMO= -2.05 eV
HOMO= -6.51 eV ++++++++++
+ + + + ++
7 + + + +
++ ++ ++ +
6 + + + +
+ + + + ++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
-31.86 eV ++ ++ ++ +
spin eig occ ---------------------------- restricted -36.98 2.00 restricted -36.58 2.00 restricted -31.86 2.00 restricted -31.85 2.00 restricted -31.57 2.00 restricted -31.26 2.00 restricted -26.87 2.00 restricted -25.56 2.00 restricted -24.16 2.00 restricted -22.85 2.00 restricted -21.80 2.00 restricted -20.49 2.00 restricted -19.13 2.00 restricted -18.43 2.00 restricted -17.93 2.00 restricted -17.11 2.00 restricted -16.81 2.00 restricted -16.71 2.00 restricted -16.43 2.00 restricted -16.32 2.00 restricted -15.97 2.00 restricted -15.73 2.00 restricted -15.40 2.00 restricted -14.88 2.00 restricted -14.01 2.00 restricted -13.34 2.00 restricted -13.12 2.00 restricted -12.61 2.00 restricted -12.31 2.00 restricted -11.86 2.00 restricted -11.30 2.00 restricted -10.86 2.00 restricted -10.74 2.00 restricted -10.56 2.00 restricted -10.55 2.00 restricted -10.36 2.00 restricted -10.27 2.00 restricted -9.98 2.00 restricted -9.93 2.00 restricted -8.93 2.00 restricted -6.51 2.00 restricted -2.05 0.00 restricted -0.41 0.00 restricted -0.07 0.00 restricted 0.29 0.00 restricted 0.39 0.00 restricted 0.67 0.00 restricted 0.94 0.00 restricted 1.14 0.00 restricted 1.22 0.00 restricted 1.42 0.00 restricted 1.59 0.00 restricted 1.79 0.00 restricted 2.03 0.00 restricted 2.28 0.00 restricted 2.42 0.00 restricted 2.56 0.00 restricted 2.66 0.00 restricted 2.84 0.00 restricted 3.17 0.00 restricted 3.21 0.00 restricted 3.29 0.00 restricted 3.47 0.00 restricted 3.49 0.00 restricted 3.76 0.00 restricted 3.84 0.00 restricted 3.97 0.00 restricted 4.11 0.00 restricted 4.23 0.00 restricted 4.31 0.00 restricted 4.46 0.00 restricted 4.76 0.00 restricted 4.85 0.00 restricted 4.95 0.00 restricted 5.03 0.00 restricted 5.12 0.00 restricted 5.39 0.00 restricted 5.44 0.00 restricted 5.73 0.00 restricted 5.87 0.00 restricted 5.95 0.00 restricted 6.18 0.00 restricted 6.27 0.00 restricted 6.37 0.00 restricted 6.50 0.00 restricted 6.66 0.00 restricted 6.83 0.00 restricted 7.09 0.00 restricted 7.27 0.00 restricted 7.30 0.00 restricted 7.46 0.00 restricted 7.51 0.00 restricted 7.73 0.00 restricted 7.93 0.00 restricted 8.04 0.00 restricted 8.13 0.00 restricted 8.31 0.00 restricted 8.35 0.00 restricted 8.56 0.00 restricted 8.61 0.00 restricted 8.76 0.00 restricted 8.91 0.00 restricted 9.04 0.00 restricted 9.19 0.00 restricted 9.24 0.00 restricted 9.35 0.00 restricted 9.44 0.00 restricted 9.51 0.00 restricted 9.77 0.00 restricted 9.99 0.00 restricted 10.05 0.00 restricted 10.20 0.00 restricted 10.38 0.00 restricted 10.46 0.00 restricted 10.80 0.00 restricted 10.83 0.00 restricted 11.25 0.00 restricted 11.29 0.00 restricted 11.47 0.00 restricted 11.59 0.00 restricted 12.06 0.00 restricted 12.14 0.00 restricted 12.62 0.00 restricted 12.78 0.00 restricted 13.06 0.00 restricted 13.25 0.00 restricted 13.37 0.00 restricted 13.61 0.00 restricted 13.97 0.00 restricted 14.23 0.00 restricted 14.55 0.00 restricted 14.89 0.00 restricted 15.08 0.00 restricted 15.25 0.00 restricted 15.51 0.00 restricted 15.84 0.00 restricted 16.01 0.00 restricted 16.20 0.00 restricted 16.35 0.00 restricted 16.48 0.00 restricted 16.70 0.00 restricted 16.79 0.00 restricted 17.09 0.00 restricted 17.38 0.00 restricted 17.58 0.00 restricted 17.93 0.00 restricted 18.16 0.00 restricted 18.43 0.00 restricted 18.51 0.00 restricted 18.69 0.00 restricted 19.06 0.00 restricted 19.15 0.00 restricted 19.48 0.00 restricted 19.58 0.00 restricted 19.93 0.00 restricted 20.01 0.00 restricted 20.52 0.00 restricted 20.77 0.00 restricted 20.94 0.00 restricted 21.50 0.00 restricted 21.73 0.00 restricted 21.86 0.00 restricted 22.29 0.00 restricted 22.76 0.00 restricted 22.90 0.00 restricted 23.09 0.00 restricted 23.62 0.00 restricted 24.17 0.00 restricted 24.36 0.00 restricted 24.63 0.00 restricted 24.80 0.00 restricted 25.00 0.00 restricted 25.30 0.00 restricted 25.93 0.00 restricted 26.33 0.00 restricted 26.53 0.00 restricted 26.72 0.00 restricted 26.97 0.00 restricted 27.24 0.00 restricted 27.66 0.00 restricted 27.99 0.00 restricted 28.49 0.00 restricted 29.12 0.00 restricted 29.24 0.00 restricted 29.48 0.00 restricted 29.68 0.00 restricted 29.87 0.00 restricted 30.01 0.00 restricted 30.23 0.00 restricted 30.38 0.00 restricted 30.55 0.00 restricted 30.70 0.00 restricted 31.01 0.00 restricted 31.04 0.00 restricted 31.18 0.00 restricted 31.62 0.00 restricted 31.67 0.00 restricted 31.70 0.00 restricted 32.01 0.00 restricted 32.48 0.00 restricted 32.59 0.00 restricted 32.66 0.00 restricted 32.76 0.00 restricted 32.90 0.00 restricted 32.99 0.00 restricted 33.12 0.00 restricted 33.33 0.00 restricted 33.61 0.00 restricted 33.74 0.00 restricted 33.99 0.00 restricted 34.05 0.00 restricted 34.19 0.00 restricted 34.79 0.00 restricted 35.01 0.00 restricted 35.05 0.00 restricted 35.24 0.00 restricted 35.59 0.00 restricted 35.71 0.00 restricted 35.93 0.00 restricted 36.19 0.00 restricted 36.48 0.00 restricted 36.62 0.00 restricted 37.12 0.00 restricted 37.16 0.00 restricted 37.25 0.00 restricted 37.51 0.00 restricted 37.71 0.00 restricted 38.13 0.00 restricted 38.57 0.00 restricted 38.74 0.00 restricted 38.93 0.00 restricted 39.05 0.00 restricted 39.71 0.00 restricted 39.79 0.00 restricted 39.87 0.00 restricted 40.38 0.00 restricted 40.63 0.00 restricted 40.67 0.00 restricted 41.03 0.00 restricted 41.33 0.00 restricted 41.64 0.00 restricted 41.96 0.00 restricted 42.03 0.00 restricted 42.55 0.00 restricted 43.05 0.00 restricted 43.33 0.00 restricted 43.46 0.00 restricted 44.16 0.00 restricted 44.23 0.00 restricted 44.44 0.00 restricted 44.55 0.00 restricted 44.99 0.00 restricted 45.51 0.00 restricted 45.70 0.00 restricted 46.23 0.00 restricted 46.53 0.00 restricted 47.19 0.00 restricted 47.63 0.00 restricted 47.87 0.00 restricted 48.69 0.00 restricted 49.26 0.00 restricted 50.16 0.00 restricted 50.54 0.00 restricted 50.67 0.00 restricted 51.31 0.00 restricted 51.66 0.00 restricted 52.65 0.00 restricted 52.81 0.00 restricted 53.43 0.00 restricted 53.65 0.00 restricted 53.94 0.00 restricted 54.11 0.00 restricted 55.06 0.00 restricted 55.80 0.00 restricted 56.61 0.00 restricted 57.35 0.00 restricted 58.22 0.00 restricted 58.56 0.00 restricted 59.12 0.00 restricted 59.88 0.00 restricted 60.38 0.00 restricted 61.26 0.00 restricted 61.42 0.00 restricted 62.38 0.00 restricted 62.49 0.00 restricted 63.78 0.00 restricted 64.35 0.00 restricted 64.98 0.00 restricted 65.70 0.00 restricted 66.66 0.00 restricted 67.74 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 66 Total number of negative frequencies = 0 Number of lowest frequencies = 18 (frequency threshold = 500 ) Exact dos norm = 60.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 59.99 18.00 60.00 50.00 59.90 17.90 60.00 100.00 59.31 17.31 60.00 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 = 97.484 kcal/mol ( 0.155350) vibrational contribution to enthalpy correction = 103.861 kcal/mol ( 0.165514) vibrational contribution to Entropy = 37.436 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 = 0.165517 kcal/mol ( 103.864 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165526 kcal/mol ( 103.869 kcal/mol)
- vibrational DOS Entropy = 0.000060 ( 37.501 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.516 cal/mol-k)
- original gas Energy = -831.627804 (-521854.322 kcal/mol)
- original gas Enthalpy = -831.458515 (-521748.091 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.458511 (-521748.089 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -831.458503 (-521748.084 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000178 ( 111.426 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.491 cal/mol-k,delta= 0.065)
- model DOS gas Entropy = 0.000178 ( 111.506 cal/mol-k,delta= 0.080)
- original gas Free Energy = -831.511457 (-521781.313 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.511485 (-521781.330 kcal/mol, delta= -0.017)
- model DOS gas Free Energy = -831.511483 (-521781.329 kcal/mol, delta= -0.016)
- original sol Free Energy = -831.607124 (-521841.345 kcal/mol)
- unadjusted DOS sol Free Energy = -831.607152 (-521841.362 kcal/mol)
- model DOS sol Free Energy = -831.607150 (-521841.361 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.165524 kcal/mol ( 103.868 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165639 kcal/mol ( 103.940 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 38.904 cal/mol-k)
- model vibrational DOS Entropy = 0.000062 ( 39.104 cal/mol-k)
- original gas Energy = -831.627804 (-521854.322 kcal/mol)
- original gas Enthalpy = -831.458515 (-521748.091 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.458504 (-521748.085 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -831.458389 (-521748.012 kcal/mol, delta= 0.079)
- original gas Entropy = 0.000178 ( 111.426 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000180 ( 112.894 cal/mol-k,delta= 1.468)
- model DOS gas Entropy = 0.000180 ( 113.094 cal/mol-k,delta= 1.668)
- original gas Free Energy = -831.511457 (-521781.313 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.512144 (-521781.744 kcal/mol, delta= -0.431)
- model DOS gas Free Energy = -831.512124 (-521781.731 kcal/mol, delta= -0.418)
- original sol Free Energy = -831.607124 (-521841.345 kcal/mol)
- unadjusted DOS sol Free Energy = -831.607811 (-521841.776 kcal/mol)
- model DOS sol Free Energy = -831.607791 (-521841.763 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.165271 kcal/mol ( 103.709 kcal/mol)
- model vibrational DOS enthalpy correction = 0.166049 kcal/mol ( 104.197 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 39.096 cal/mol-k)
- model vibrational DOS Entropy = 0.000064 ( 40.469 cal/mol-k)
- original gas Energy = -831.627804 (-521854.322 kcal/mol)
- original gas Enthalpy = -831.458515 (-521748.091 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -831.458757 (-521748.243 kcal/mol, delta= -0.152)
- model DOS gas Enthalpy = -831.457980 (-521747.756 kcal/mol, delta= 0.336)
- original gas Entropy = 0.000178 ( 111.426 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000180 ( 113.086 cal/mol-k,delta= 1.660)
- model DOS gas Entropy = 0.000182 ( 114.459 cal/mol-k,delta= 3.033)
- original gas Free Energy = -831.511457 (-521781.313 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -831.512488 (-521781.960 kcal/mol, delta= -0.647)
- model DOS gas Free Energy = -831.512363 (-521781.881 kcal/mol, delta= -0.569)
- original sol Free Energy = -831.607124 (-521841.345 kcal/mol)
- unadjusted DOS sol Free Energy = -831.608156 (-521841.992 kcal/mol)
- model DOS sol Free Energy = -831.608030 (-521841.914 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.108
2 0.000 0.083
3 0.000 0.379
4 0.000 0.091
5 0.000 0.090
6 0.000 0.134
7 70.390 0.295
8 106.980 0.475
9 134.860 0.017
10 138.230 0.049
11 156.930 0.083
12 170.120 0.389
13 216.290 0.388
14 239.690 6.678
15 273.090 0.134
16 282.600 0.558
17 305.150 0.202
18 344.230 0.842
19 362.010 0.267
20 376.240 0.858
21 388.080 1.005
22 429.260 0.494
23 473.280 6.039
24 483.780 0.059
25 503.190 1.774
26 530.400 0.336
27 618.200 3.429
28 668.900 3.318
29 688.470 0.166
30 746.620 0.928
31 804.090 0.825
32 811.940 1.687
33 823.600 0.229
34 836.860 2.820
35 950.170 3.683
36 956.810 5.168
37 959.890 2.965
38 1022.260 18.919
39 1060.950 2.576
40 1093.540 16.432
41 1108.580 26.844
42 1175.250 45.471
43 1202.200 48.130
44 1241.000 184.585
45 1268.360 13.354
46 1280.090 81.316
47 1285.900 14.298
48 1383.360 4.855
49 1404.030 53.822
50 1412.340 1.688
51 1438.460 3.891
52 1458.000 13.294
53 1477.720 3.500
54 1495.540 0.705
55 1516.900 9.532
56 1554.170 0.671
57 1570.280 23.020
58 1589.820 26.109
59 1678.230 7.943
60 3133.490 0.221
61 3148.010 0.984
62 3177.920 0.919
63 3216.020 1.176
64 3272.080 0.316
65 3830.900 2.632
66 3877.660 5.755
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NGUBWLWHPLCYGJ-SSDOTTSWSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
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chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
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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.