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@]([C]([C@@H]1O)N(=O)=O)(C)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2} are: 63042
Use id=% instead of esmiles to print other entries.
mformula = C7H7N3O8
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O dianion
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 = 63042
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-632280-2021-9-10-2:37:2 (download)
homo-restricted.cube-632280-2021-9-10-2:37:2 (download)
cosmo.xyz-632280-2021-9-10-2:37:2 (download)
mo_orbital_tifany-162974.out00-718488-2022-7-18-13:40:42 (download)
image_resset: api/image_reset/63042
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 152755.700000 seconds (1 days 18 hours 25 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63042
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O dianion
mformula = C7H7N3O8
inchi = InChI=1S/C7H7N3O8/c1-7(12)4(9(15)16)2-3(8(13)14)5(11)6(7)10(17)18/h2,5,11-12H,1H3/t5-,7+/m1/s1
inchikey = YOPIZUJRUYITCE-VDTYLAMSSA-N
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -2 1
energy = -1035.988212 Hartrees
enthalpy correct.= 0.182732 Hartrees
entropy = 123.728 cal/mol-K
solvation energy = -173.537 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.823 kcal/mol
Honig cavity dispersion = 9.813 kcal/mol
ASA solvent accesible surface area = 392.501 Angstrom2
ASA solvent accesible volume = 374.045 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 25
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.54796
2 Stretch C1 H20 1.09341
3 Stretch C1 H21 1.08970
4 Stretch C1 H22 1.09009
5 Stretch C2 O3 1.42350
6 Stretch C2 C4 1.51370
7 Stretch C2 C16 1.52638
8 Stretch O3 H23 0.98182
9 Stretch C4 N5 1.40731
10 Stretch C4 C8 1.37167
11 Stretch N5 O6 1.24777
12 Stretch N5 O7 1.23609
13 Stretch C8 C9 1.38237
14 Stretch C8 H24 1.08030
15 Stretch C9 N10 1.37853
16 Stretch C9 C13 1.49221
17 Stretch N10 O11 1.25933
18 Stretch N10 O12 1.24936
19 Stretch C13 H14 1.09492
20 Stretch C13 O15 1.44980
21 Stretch C13 C16 1.48698
22 Stretch O15 H25 0.96442
23 Stretch C16 N17 1.33523
24 Stretch N17 O18 1.29568
25 Stretch N17 O19 1.26181
26 Bend C2 C1 H20 109.84130
27 Bend C2 C1 H21 109.34960
28 Bend C2 C1 H22 108.77159
29 Bend H20 C1 H21 109.55828
30 Bend H20 C1 H22 109.33843
31 Bend H21 C1 H22 109.96702
32 Bend C1 C2 O3 109.49136
33 Bend C1 C2 C4 108.30425
34 Bend C1 C2 C16 109.00904
35 Bend O3 C2 C4 109.95486
36 Bend O3 C2 C16 110.09217
37 Bend C4 C2 C16 109.95639
38 Bend C2 O3 H23 100.31925
39 Bend C2 C4 N5 120.37453
40 Bend C2 C4 C8 122.57349
41 Bend N5 C4 C8 116.42096
42 Bend C4 N5 O6 119.49392
43 Bend C4 N5 O7 119.60898
44 Bend O6 N5 O7 120.89690
45 Bend C4 C8 C9 123.25966
46 Bend C4 C8 H24 118.26955
47 Bend C9 C8 H24 118.47037
48 Bend C8 C9 N10 119.25071
49 Bend C8 C9 C13 122.21922
50 Bend N10 C9 C13 117.79288
51 Bend C9 N10 O11 118.05735
52 Bend C9 N10 O12 121.45028
53 Bend O11 N10 O12 120.49115
54 Bend C9 C13 H14 110.22243
55 Bend C9 C13 O15 108.76661
56 Bend C9 C13 C16 111.40458
57 Bend H14 C13 O15 106.60280
58 Bend H14 C13 C16 108.48735
59 Bend O15 C13 C16 111.24703
60 Bend C13 O15 H25 102.56097
61 Bend C2 C16 C13 126.55421
62 Bend C2 C16 N17 117.36870
63 Bend C13 C16 N17 116.04944
64 Bend C16 N17 O18 119.52002
65 Bend C16 N17 O19 122.06947
66 Bend O18 N17 O19 118.40742
67 Dihedral C1 C2 O3 H23 74.22689
68 Dihedral C1 C2 C4 N5 68.53601
69 Dihedral C1 C2 C4 C8 -102.02857
70 Dihedral C1 C2 C16 C13 112.22360
71 Dihedral C1 C2 C16 N17 -65.77879
72 Dihedral C2 C4 N5 O6 174.73370
73 Dihedral C2 C4 N5 O7 -5.42705
74 Dihedral C2 C4 C8 C9 -9.73860
75 Dihedral C2 C4 C8 H24 170.02298
76 Dihedral C2 C16 C13 C9 -10.24651
77 Dihedral C2 C16 C13 H14 -131.74911
78 Dihedral C2 C16 C13 O15 111.29800
79 Dihedral C2 C16 N17 O18 -8.26752
80 Dihedral C2 C16 N17 O19 172.38223
81 Dihedral O3 C2 C1 H20 175.22351
82 Dihedral O3 C2 C1 H21 54.96430
83 Dihedral O3 C2 C1 H22 -65.14214
84 Dihedral O3 C2 C4 N5 -51.06793
85 Dihedral O3 C2 C4 C8 138.36749
86 Dihedral O3 C2 C16 C13 -127.65748
87 Dihedral O3 C2 C16 N17 54.34014
88 Dihedral C4 C2 C1 H20 55.32883
89 Dihedral C4 C2 C1 H21 -64.93038
90 Dihedral C4 C2 C1 H22 174.96318
91 Dihedral C4 C2 O3 H23 -166.89512
92 Dihedral C4 C2 C16 C13 -6.36325
93 Dihedral C4 C2 C16 N17 175.63437
94 Dihedral C4 C8 C9 N10 179.35002
95 Dihedral C4 C8 C9 C13 -10.70752
96 Dihedral N5 C4 C2 C16 -172.44434
97 Dihedral N5 C4 C8 C9 179.34815
98 Dihedral N5 C4 C8 H24 -0.89027
99 Dihedral O6 N5 C4 C8 -14.14028
100 Dihedral O7 N5 C4 C8 165.69897
101 Dihedral C8 C4 C2 C16 16.99108
102 Dihedral C8 C9 N10 O11 168.57836
103 Dihedral C8 C9 N10 O12 -11.02077
104 Dihedral C8 C9 C13 H14 139.85064
105 Dihedral C8 C9 C13 O15 -103.61285
106 Dihedral C8 C9 C13 C16 19.36264
107 Dihedral C9 C13 O15 H25 -63.71476
108 Dihedral C9 C13 C16 N17 167.77889
109 Dihedral N10 C9 C8 H24 -0.41111
110 Dihedral N10 C9 C13 H14 -50.06737
111 Dihedral N10 C9 C13 O15 66.46913
112 Dihedral N10 C9 C13 C16 -170.55537
113 Dihedral O11 N10 C9 C13 -1.80749
114 Dihedral O12 N10 C9 C13 178.59338
115 Dihedral C13 C9 C8 H24 169.53135
116 Dihedral C13 C16 N17 O18 173.51853
117 Dihedral C13 C16 N17 O19 -5.83173
118 Dihedral H14 C13 O15 H25 55.11879
119 Dihedral H14 C13 C16 N17 46.27629
120 Dihedral O15 C13 C16 N17 -70.67660
121 Dihedral C16 C2 C1 H20 -64.28762
122 Dihedral C16 C2 C1 H21 175.45317
123 Dihedral C16 C2 C1 H22 55.34673
124 Dihedral C16 C2 O3 H23 -45.59998
125 Dihedral C16 C13 O15 H25 173.21512
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63042
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O dianion
mformula = C7H7N3O8
InChI = InChI=1S/C7H7N3O8/c1-7(12)4(9(15)16)2-3(8(13)14)5(11)6(7)10(17)18/h2,5,11-12H,1H3/t5-,7+/m1/s1
smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -2
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.45 eV
--- -- ---
-- -- -- -
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
7 - - - -
- - - - --
- - - - --
6 - - - -
7 - - - -
6 - - - -
8 - - - -
9 - - - -
12 - - - -
11 - - - -
13 - - - -
14 - - - -
6 - - - -
8 - - - -
8 - - - -
6 - - - -
10 - - - -
8 - - - -
10 - - - -
9 - - - -
13 - - - -
18 - - - -
17 - - - -
19 - - - -
16 - - - -
9 - - - -
--- -- ---
---------- LUMO= -2.70 eV
HOMO= -6.00 eV ++++++++++
++ ++ ++ +
10 + + + +
+ + + + ++
6 + + + +
8 + + + +
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
+++ ++ +++
++++ ++++
++++++++++
-34.03 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.03 2.00 restricted -33.70 2.00 restricted -32.61 2.00 restricted -29.10 2.00 restricted -28.96 2.00 restricted -28.84 2.00 restricted -28.61 2.00 restricted -27.59 2.00 restricted -24.69 2.00 restricted -23.28 2.00 restricted -23.20 2.00 restricted -20.79 2.00 restricted -20.33 2.00 restricted -19.62 2.00 restricted -18.08 2.00 restricted -16.60 2.00 restricted -16.38 2.00 restricted -15.71 2.00 restricted -15.27 2.00 restricted -14.91 2.00 restricted -14.79 2.00 restricted -14.72 2.00 restricted -14.44 2.00 restricted -14.43 2.00 restricted -14.31 2.00 restricted -14.00 2.00 restricted -13.78 2.00 restricted -13.51 2.00 restricted -13.09 2.00 restricted -12.76 2.00 restricted -11.91 2.00 restricted -11.73 2.00 restricted -11.16 2.00 restricted -10.80 2.00 restricted -10.43 2.00 restricted -10.04 2.00 restricted -9.27 2.00 restricted -9.17 2.00 restricted -8.98 2.00 restricted -8.86 2.00 restricted -8.74 2.00 restricted -8.47 2.00 restricted -8.34 2.00 restricted -8.32 2.00 restricted -8.22 2.00 restricted -8.04 2.00 restricted -7.90 2.00 restricted -7.48 2.00 restricted -6.19 2.00 restricted -6.00 2.00 restricted -2.70 0.00 restricted -0.70 0.00 restricted -0.58 0.00 restricted 0.12 0.00 restricted 0.55 0.00 restricted 0.63 0.00 restricted 0.87 0.00 restricted 1.18 0.00 restricted 1.33 0.00 restricted 1.43 0.00 restricted 1.50 0.00 restricted 1.67 0.00 restricted 1.93 0.00 restricted 2.23 0.00 restricted 2.41 0.00 restricted 2.49 0.00 restricted 2.61 0.00 restricted 2.83 0.00 restricted 2.86 0.00 restricted 2.97 0.00 restricted 3.21 0.00 restricted 3.32 0.00 restricted 3.53 0.00 restricted 3.62 0.00 restricted 3.74 0.00 restricted 3.84 0.00 restricted 3.94 0.00 restricted 4.05 0.00 restricted 4.14 0.00 restricted 4.36 0.00 restricted 4.49 0.00 restricted 4.51 0.00 restricted 4.60 0.00 restricted 4.63 0.00 restricted 4.87 0.00 restricted 4.99 0.00 restricted 5.17 0.00 restricted 5.31 0.00 restricted 5.37 0.00 restricted 5.51 0.00 restricted 5.60 0.00 restricted 5.68 0.00 restricted 5.73 0.00 restricted 5.86 0.00 restricted 5.92 0.00 restricted 6.14 0.00 restricted 6.19 0.00 restricted 6.35 0.00 restricted 6.47 0.00 restricted 6.52 0.00 restricted 6.75 0.00 restricted 6.83 0.00 restricted 6.86 0.00 restricted 7.05 0.00 restricted 7.26 0.00 restricted 7.35 0.00 restricted 7.41 0.00 restricted 7.65 0.00 restricted 7.68 0.00 restricted 7.76 0.00 restricted 7.83 0.00 restricted 7.89 0.00 restricted 8.06 0.00 restricted 8.15 0.00 restricted 8.37 0.00 restricted 8.56 0.00 restricted 8.69 0.00 restricted 8.88 0.00 restricted 8.91 0.00 restricted 9.00 0.00 restricted 9.07 0.00 restricted 9.20 0.00 restricted 9.26 0.00 restricted 9.35 0.00 restricted 9.41 0.00 restricted 9.52 0.00 restricted 9.60 0.00 restricted 9.77 0.00 restricted 9.92 0.00 restricted 9.98 0.00 restricted 10.04 0.00 restricted 10.27 0.00 restricted 10.48 0.00 restricted 10.61 0.00 restricted 10.73 0.00 restricted 10.88 0.00 restricted 11.08 0.00 restricted 11.15 0.00 restricted 11.28 0.00 restricted 11.54 0.00 restricted 11.56 0.00 restricted 11.80 0.00 restricted 11.91 0.00 restricted 12.16 0.00 restricted 12.36 0.00 restricted 12.56 0.00 restricted 12.83 0.00 restricted 12.98 0.00 restricted 13.21 0.00 restricted 13.39 0.00 restricted 13.48 0.00 restricted 13.85 0.00 restricted 14.05 0.00 restricted 14.36 0.00 restricted 14.42 0.00 restricted 14.73 0.00 restricted 15.10 0.00 restricted 15.33 0.00 restricted 15.36 0.00 restricted 15.59 0.00 restricted 15.87 0.00 restricted 16.07 0.00 restricted 16.15 0.00 restricted 16.49 0.00 restricted 16.68 0.00 restricted 16.77 0.00 restricted 17.10 0.00 restricted 17.16 0.00 restricted 17.59 0.00 restricted 17.70 0.00 restricted 17.84 0.00 restricted 18.07 0.00 restricted 18.48 0.00 restricted 18.78 0.00 restricted 19.07 0.00 restricted 19.16 0.00 restricted 19.31 0.00 restricted 19.45 0.00 restricted 19.59 0.00 restricted 19.88 0.00 restricted 20.33 0.00 restricted 20.44 0.00 restricted 20.76 0.00 restricted 20.96 0.00 restricted 21.12 0.00 restricted 21.43 0.00 restricted 21.79 0.00 restricted 22.33 0.00 restricted 22.49 0.00 restricted 23.17 0.00 restricted 23.24 0.00 restricted 23.89 0.00 restricted 23.95 0.00 restricted 24.21 0.00 restricted 24.37 0.00 restricted 24.51 0.00 restricted 24.58 0.00 restricted 25.10 0.00 restricted 25.31 0.00 restricted 25.57 0.00 restricted 25.70 0.00 restricted 26.15 0.00 restricted 26.48 0.00 restricted 26.89 0.00 restricted 27.05 0.00 restricted 27.56 0.00 restricted 27.66 0.00 restricted 28.11 0.00 restricted 28.25 0.00 restricted 28.59 0.00 restricted 28.65 0.00 restricted 29.14 0.00 restricted 29.24 0.00 restricted 29.54 0.00 restricted 29.62 0.00 restricted 29.80 0.00 restricted 29.85 0.00 restricted 30.01 0.00 restricted 30.30 0.00 restricted 30.36 0.00 restricted 30.40 0.00 restricted 30.51 0.00 restricted 30.87 0.00 restricted 31.12 0.00 restricted 31.17 0.00 restricted 31.27 0.00 restricted 31.39 0.00 restricted 31.60 0.00 restricted 31.66 0.00 restricted 31.91 0.00 restricted 32.12 0.00 restricted 32.29 0.00 restricted 32.47 0.00 restricted 32.77 0.00 restricted 32.78 0.00 restricted 32.95 0.00 restricted 33.06 0.00 restricted 33.22 0.00 restricted 33.49 0.00 restricted 33.57 0.00 restricted 33.76 0.00 restricted 33.87 0.00 restricted 34.04 0.00 restricted 34.13 0.00 restricted 34.27 0.00 restricted 34.49 0.00 restricted 34.71 0.00 restricted 35.01 0.00 restricted 35.19 0.00 restricted 35.36 0.00 restricted 35.45 0.00 restricted 35.56 0.00 restricted 35.75 0.00 restricted 35.87 0.00 restricted 36.38 0.00 restricted 36.46 0.00 restricted 36.67 0.00 restricted 36.74 0.00 restricted 36.95 0.00 restricted 37.15 0.00 restricted 37.37 0.00 restricted 37.51 0.00 restricted 37.60 0.00 restricted 37.90 0.00 restricted 38.24 0.00 restricted 38.58 0.00 restricted 38.73 0.00 restricted 38.95 0.00 restricted 39.28 0.00 restricted 39.39 0.00 restricted 39.73 0.00 restricted 39.95 0.00 restricted 40.11 0.00 restricted 40.47 0.00 restricted 40.75 0.00 restricted 41.03 0.00 restricted 41.26 0.00 restricted 41.32 0.00 restricted 41.70 0.00 restricted 41.87 0.00 restricted 42.23 0.00 restricted 42.64 0.00 restricted 42.96 0.00 restricted 43.47 0.00 restricted 43.69 0.00 restricted 43.93 0.00 restricted 44.25 0.00 restricted 44.42 0.00 restricted 44.65 0.00 restricted 45.04 0.00 restricted 45.57 0.00 restricted 45.74 0.00 restricted 46.05 0.00 restricted 46.13 0.00 restricted 46.58 0.00 restricted 46.92 0.00 restricted 47.26 0.00 restricted 48.06 0.00 restricted 48.37 0.00 restricted 48.69 0.00 restricted 48.83 0.00 restricted 49.38 0.00 restricted 49.99 0.00 restricted 50.29 0.00 restricted 50.87 0.00 restricted 50.95 0.00 restricted 51.44 0.00 restricted 51.95 0.00 restricted 52.12 0.00 restricted 52.34 0.00 restricted 52.62 0.00 restricted 53.05 0.00 restricted 53.30 0.00 restricted 53.62 0.00 restricted 54.18 0.00 restricted 54.88 0.00 restricted 55.34 0.00 restricted 55.93 0.00 restricted 56.16 0.00 restricted 56.42 0.00 restricted 56.93 0.00 restricted 57.31 0.00 restricted 57.92 0.00 restricted 58.32 0.00 restricted 59.09 0.00 restricted 59.97 0.00 restricted 60.41 0.00 restricted 60.81 0.00 restricted 61.57 0.00 restricted 62.14 0.00 restricted 62.54 0.00 restricted 63.13 0.00 restricted 63.34 0.00 restricted 63.64 0.00 restricted 64.68 0.00 restricted 65.57 0.00 restricted 65.99 0.00 restricted 66.66 0.00 restricted 67.45 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 75 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 69.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 69.00 20.00 69.00 50.00 68.68 19.68 69.00 100.00 67.86 18.86 69.00 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 = 104.432 kcal/mol ( 0.166424) vibrational contribution to enthalpy correction = 112.297 kcal/mol ( 0.178957) vibrational contribution to Entropy = 48.152 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 = 0.178961 kcal/mol ( 112.300 kcal/mol)
- model vibrational DOS enthalpy correction = 0.178963 kcal/mol ( 112.301 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.282 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.285 cal/mol-k)
- original gas Energy = -1035.988212 (-650092.413 kcal/mol)
- original gas Enthalpy = -1035.805480 (-649977.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1035.805475 (-649977.744 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -1035.805473 (-649977.743 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000197 ( 123.728 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000197 ( 123.858 cal/mol-k,delta= 0.130)
- model DOS gas Entropy = 0.000197 ( 123.861 cal/mol-k,delta= 0.133)
- original gas Free Energy = -1035.864267 (-650014.636 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1035.864324 (-650014.672 kcal/mol, delta= -0.036)
- model DOS gas Free Energy = -1035.864324 (-650014.672 kcal/mol, delta= -0.036)
- original sol Free Energy = -1036.140816 (-650188.173 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.140874 (-650188.209 kcal/mol)
- model DOS sol Free Energy = -1036.140873 (-650188.209 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.178810 kcal/mol ( 112.205 kcal/mol)
- model vibrational DOS enthalpy correction = 0.179155 kcal/mol ( 112.422 kcal/mol)
- vibrational DOS Entropy = 0.000079 ( 49.413 cal/mol-k)
- model vibrational DOS Entropy = 0.000080 ( 50.113 cal/mol-k)
- original gas Energy = -1035.988212 (-650092.413 kcal/mol)
- original gas Enthalpy = -1035.805480 (-649977.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1035.805627 (-649977.839 kcal/mol, delta= -0.092)
- model DOS gas Enthalpy = -1035.805281 (-649977.622 kcal/mol, delta= 0.125)
- original gas Entropy = 0.000197 ( 123.728 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000199 ( 124.989 cal/mol-k,delta= 1.261)
- model DOS gas Entropy = 0.000200 ( 125.689 cal/mol-k,delta= 1.961)
- original gas Free Energy = -1035.864267 (-650014.636 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1035.865013 (-650015.104 kcal/mol, delta= -0.468)
- model DOS gas Free Energy = -1035.865000 (-650015.096 kcal/mol, delta= -0.460)
- original sol Free Energy = -1036.140816 (-650188.173 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.141562 (-650188.642 kcal/mol)
- model DOS sol Free Energy = -1036.141549 (-650188.633 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.178383 kcal/mol ( 111.937 kcal/mol)
- model vibrational DOS enthalpy correction = 0.179642 kcal/mol ( 112.727 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.089 cal/mol-k)
- model vibrational DOS Entropy = 0.000081 ( 50.602 cal/mol-k)
- original gas Energy = -1035.988212 (-650092.413 kcal/mol)
- original gas Enthalpy = -1035.805480 (-649977.746 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1035.806053 (-649978.106 kcal/mol, delta= -0.360)
- model DOS gas Enthalpy = -1035.804795 (-649977.317 kcal/mol, delta= 0.430)
- original gas Entropy = 0.000197 ( 123.728 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000197 ( 123.665 cal/mol-k,delta= -0.063)
- model DOS gas Entropy = 0.000201 ( 126.178 cal/mol-k,delta= 2.450)
- original gas Free Energy = -1035.864267 (-650014.636 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1035.864810 (-650014.977 kcal/mol, delta= -0.341)
- model DOS gas Free Energy = -1035.864746 (-650014.937 kcal/mol, delta= -0.301)
- original sol Free Energy = -1036.140816 (-650188.173 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.141360 (-650188.515 kcal/mol)
- model DOS sol Free Energy = -1036.141296 (-650188.474 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.882
2 -0.000 0.709
3 -0.000 0.557
4 0.000 0.233
5 0.000 0.118
6 0.000 0.888
7 47.490 0.024
8 60.410 0.223
9 105.620 0.414
10 116.100 0.758
11 133.410 0.200
12 153.400 0.308
13 163.690 0.156
14 182.260 0.224
15 198.480 0.350
16 240.140 0.649
17 267.580 0.511
18 278.230 0.885
19 306.260 0.204
20 314.450 0.185
21 323.900 0.569
22 339.240 0.811
23 373.440 0.510
24 396.250 0.858
25 426.180 0.501
26 499.920 0.049
27 507.730 3.396
28 519.280 5.949
29 537.340 0.987
30 588.550 0.851
31 644.570 2.219
32 705.140 1.744
33 706.450 1.531
34 724.110 0.419
35 764.720 0.365
36 785.410 2.722
37 794.110 3.651
38 799.380 0.946
39 805.110 5.287
40 825.430 4.408
41 881.000 1.412
42 930.300 10.925
43 960.410 1.494
44 985.000 1.109
45 986.450 8.736
46 1055.630 23.144
47 1062.370 10.251
48 1087.920 4.686
49 1157.040 6.657
50 1161.980 14.074
51 1197.590 13.711
52 1241.690 103.856
53 1271.830 208.453
54 1291.980 11.777
55 1316.900 2.375
56 1342.330 18.945
57 1361.620 5.223
58 1369.000 21.309
59 1401.400 3.094
60 1449.230 97.963
61 1457.330 9.015
62 1460.040 5.629
63 1486.820 2.098
64 1510.770 12.101
65 1513.950 8.843
66 1533.080 5.759
67 1565.940 22.862
68 1630.720 37.669
69 3036.240 1.270
70 3046.920 6.463
71 3114.410 6.585
72 3141.060 2.245
73 3238.710 0.304
74 3430.450 10.991
75 3774.540 2.725
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YOPIZUJRUYITCE-VDTYLAMSSA-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.