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 = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2} are: 59735
Use id=% instead of esmiles to print other entries.
mformula = C7H10N2O7
iupac = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=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 = 59735
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-954392-2021-1-3-18:37:3 (download)
lumo-restricted.cube-954392-2021-1-3-18:37:3 (download)
cosmo.xyz-954392-2021-1-3-18:37:3 (download)
mo_orbital_nwchemarrows.out-660596-2021-1-29-23:37:1 (download)
image_resset: api/image_reset/59735
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 348637.200000 seconds (4 days 0 hours 50 minutes 37 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 59735
iupac = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O dianion
mformula = C7H10N2O7
inchi = InChI=1S/C7H10N2O7/c1-16-7-4(10)2-3(8(12)13)6(11)5(7)9(14)15/h3-4,6,10-11H,2H2,1H3/t3-,4+,6+/m1/s1
inchikey = GLMPHKVILARQHP-IWGUZYHVSA-N
esmiles = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -2 1
energy = -908.883538 Hartrees
enthalpy correct.= 0.201982 Hartrees
entropy = 125.319 cal/mol-K
solvation energy = -184.055 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.825 kcal/mol
Honig cavity dispersion = 9.826 kcal/mol
ASA solvent accesible surface area = 393.038 Angstrom2
ASA solvent accesible volume = 366.807 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 26
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.42261
2 Stretch C1 H20 1.09502
3 Stretch C1 H21 1.09077
4 Stretch C1 H22 1.10064
5 Stretch O2 C3 1.40072
6 Stretch C3 C4 1.41858
7 Stretch C3 C14 1.46699
8 Stretch C4 N5 1.35372
9 Stretch C4 C8 1.53483
10 Stretch N5 O6 1.33605
11 Stretch N5 O7 1.29024
12 Stretch C8 C9 1.52374
13 Stretch C8 O19 1.42431
14 Stretch C8 H23 1.09791
15 Stretch C9 H10 1.08595
16 Stretch C9 C11 1.53500
17 Stretch C9 N16 1.49016
18 Stretch C11 H12 1.08935
19 Stretch C11 H13 1.09066
20 Stretch C11 C14 1.52233
21 Stretch C14 O15 1.50795
22 Stretch C14 H24 1.09991
23 Stretch O15 H25 0.96709
24 Stretch N16 O17 1.25040
25 Stretch N16 O18 1.25443
26 Stretch O19 H26 0.99965
27 Bend O2 C1 H20 106.54988
28 Bend O2 C1 H21 110.74395
29 Bend O2 C1 H22 111.13363
30 Bend H20 C1 H21 109.29266
31 Bend H20 C1 H22 108.99718
32 Bend H21 C1 H22 110.03419
33 Bend C1 O2 C3 115.35651
34 Bend O2 C3 C4 123.35388
35 Bend O2 C3 C14 112.79797
36 Bend C4 C3 C14 123.30373
37 Bend C3 C4 N5 124.46339
38 Bend C3 C4 C8 120.86009
39 Bend N5 C4 C8 114.66860
40 Bend C4 N5 O6 119.45670
41 Bend C4 N5 O7 122.50706
42 Bend O6 N5 O7 118.02910
43 Bend C4 C8 C9 109.83297
44 Bend C4 C8 O19 112.32323
45 Bend C4 C8 H23 109.28164
46 Bend C9 C8 O19 108.63568
47 Bend C9 C8 H23 107.69577
48 Bend O19 C8 H23 108.95748
49 Bend C8 C9 H10 109.21459
50 Bend C8 C9 C11 109.74268
51 Bend C8 C9 N16 111.62201
52 Bend H10 C9 C11 111.39641
53 Bend H10 C9 N16 104.74430
54 Bend C11 C9 N16 110.04421
55 Bend C9 C11 H12 108.83140
56 Bend C9 C11 H13 110.68308
57 Bend C9 C11 C14 109.89641
58 Bend H12 C11 H13 107.38450
59 Bend H12 C11 C14 109.81519
60 Bend H13 C11 C14 110.18291
61 Bend C3 C14 C11 111.91823
62 Bend C3 C14 O15 113.43512
63 Bend C3 C14 H24 112.19707
64 Bend C11 C14 O15 108.20063
65 Bend C11 C14 H24 110.03977
66 Bend O15 C14 H24 100.42937
67 Bend C14 O15 H25 103.42823
68 Bend C9 N16 O17 118.24633
69 Bend C9 N16 O18 118.36247
70 Bend O17 N16 O18 123.05518
71 Bend C8 O19 H26 99.67571
72 Dihedral C1 O2 C3 C4 -47.71075
73 Dihedral C1 O2 C3 C14 124.06643
74 Dihedral O2 C3 C4 N5 -26.85764
75 Dihedral O2 C3 C4 C8 154.22192
76 Dihedral O2 C3 C14 C11 -174.02054
77 Dihedral O2 C3 C14 O15 63.20293
78 Dihedral O2 C3 C14 H24 -49.74901
79 Dihedral C3 O2 C1 H20 -169.43589
80 Dihedral C3 O2 C1 H21 71.80594
81 Dihedral C3 O2 C1 H22 -50.81954
82 Dihedral C3 C4 N5 O6 169.36576
83 Dihedral C3 C4 N5 O7 -9.64289
84 Dihedral C3 C4 C8 C9 -7.84668
85 Dihedral C3 C4 C8 O19 -128.86504
86 Dihedral C3 C4 C8 H23 110.09076
87 Dihedral C3 C14 C11 C9 43.47206
88 Dihedral C3 C14 C11 H12 -76.21668
89 Dihedral C3 C14 C11 H13 165.69617
90 Dihedral C3 C14 O15 H25 22.29657
91 Dihedral C4 C3 C14 C11 -2.23860
92 Dihedral C4 C3 C14 O15 -125.01512
93 Dihedral C4 C3 C14 H24 122.03293
94 Dihedral C4 C8 C9 H10 -73.93620
95 Dihedral C4 C8 C9 C11 48.44503
96 Dihedral C4 C8 C9 N16 170.71899
97 Dihedral C4 C8 O19 H26 -45.13891
98 Dihedral N5 C4 C3 C14 162.21916
99 Dihedral N5 C4 C8 C9 173.13278
100 Dihedral N5 C4 C8 O19 52.11442
101 Dihedral N5 C4 C8 H23 -68.92978
102 Dihedral O6 N5 C4 C8 -11.65402
103 Dihedral O7 N5 C4 C8 169.33733
104 Dihedral C8 C4 C3 C14 -16.70129
105 Dihedral C8 C9 C11 H12 51.51317
106 Dihedral C8 C9 C11 H13 169.29984
107 Dihedral C8 C9 C11 C14 -68.77337
108 Dihedral C8 C9 N16 O17 -63.37776
109 Dihedral C8 C9 N16 O18 123.07183
110 Dihedral C9 C8 O19 H26 -166.84271
111 Dihedral C9 C11 C14 O15 169.17424
112 Dihedral C9 C11 C14 H24 -81.99534
113 Dihedral H10 C9 C8 O19 49.27678
114 Dihedral H10 C9 C8 H23 167.14671
115 Dihedral H10 C9 C11 H12 172.58858
116 Dihedral H10 C9 C11 H13 -69.62474
117 Dihedral H10 C9 C11 C14 52.30204
118 Dihedral H10 C9 N16 O17 178.56289
119 Dihedral H10 C9 N16 O18 5.01248
120 Dihedral C11 C9 C8 O19 171.65801
121 Dihedral C11 C9 C8 H23 -70.47206
122 Dihedral C11 C9 N16 O17 58.72284
123 Dihedral C11 C9 N16 O18 -114.82757
124 Dihedral C11 C14 O15 H25 -102.50890
125 Dihedral H12 C11 C9 N16 -71.69457
126 Dihedral H12 C11 C14 O15 49.48551
127 Dihedral H12 C11 C14 H24 158.31593
128 Dihedral H13 C11 C9 N16 46.09210
129 Dihedral H13 C11 C14 O15 -68.60164
130 Dihedral H13 C11 C14 H24 40.22878
131 Dihedral C14 C11 C9 N16 168.01889
132 Dihedral N16 C9 C8 O19 -66.06804
133 Dihedral N16 C9 C8 H23 51.80189
134 Dihedral H23 C8 O19 H26 76.09130
135 Dihedral H24 C14 O15 H25 142.19485
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 59735
iupac = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O dianion
mformula = C7H10N2O7
InChI = InChI=1S/C7H10N2O7/c1-16-7-4(10)2-3(8(12)13)6(11)5(7)9(14)15/h3-4,6,10-11H,2H2,1H3/t3-,4+,6+/m1/s1
smiles = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O
esmiles = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -2
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.64 eV
--- -- ---
-- -- -- -
--- -- ---
-- -- -- -
--- -- ---
- - - - --
---- ----
6 - - - -
- - - - --
6 - - - -
6 - - - -
8 - - - -
9 - - - -
9 - - - -
8 - - - -
11 - - - -
12 - - - -
13 - - - -
9 - - - -
8 - - - -
6 - - - -
- - - - --
7 - - - -
11 - - - -
12 - - - -
8 - - - -
8 - - - -
16 - - - -
18 - - - -
15 - - - -
20 - - - -
15 - - - -
- - - - --
---------- LUMO= -2.64 eV
HOMO= -3.43 eV ++++++++++
+++ ++ +++
8 + + + +
6 + + + +
7 + + + +
6 + + + +
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
++++++++++
-33.01 eV ++++++++++
spin eig occ ---------------------------- restricted -33.01 2.00 restricted -30.24 2.00 restricted -28.45 2.00 restricted -28.25 2.00 restricted -27.90 2.00 restricted -27.26 2.00 restricted -25.70 2.00 restricted -23.37 2.00 restricted -21.87 2.00 restricted -20.70 2.00 restricted -19.23 2.00 restricted -18.71 2.00 restricted -17.67 2.00 restricted -16.58 2.00 restricted -16.16 2.00 restricted -14.91 2.00 restricted -14.83 2.00 restricted -14.38 2.00 restricted -14.19 2.00 restricted -13.91 2.00 restricted -13.63 2.00 restricted -13.08 2.00 restricted -12.93 2.00 restricted -12.58 2.00 restricted -12.38 2.00 restricted -12.12 2.00 restricted -11.97 2.00 restricted -11.72 2.00 restricted -11.17 2.00 restricted -10.85 2.00 restricted -10.70 2.00 restricted -10.16 2.00 restricted -10.01 2.00 restricted -9.51 2.00 restricted -9.27 2.00 restricted -8.91 2.00 restricted -8.78 2.00 restricted -8.38 2.00 restricted -8.15 2.00 restricted -7.77 2.00 restricted -7.60 2.00 restricted -7.42 2.00 restricted -7.22 2.00 restricted -6.67 2.00 restricted -6.42 2.00 restricted -3.43 2.00 restricted -2.64 0.00 restricted -0.22 0.00 restricted 0.16 0.00 restricted 0.23 0.00 restricted 0.25 0.00 restricted 0.36 0.00 restricted 0.93 0.00 restricted 0.94 0.00 restricted 0.99 0.00 restricted 1.08 0.00 restricted 1.31 0.00 restricted 1.63 0.00 restricted 1.82 0.00 restricted 1.89 0.00 restricted 2.12 0.00 restricted 2.32 0.00 restricted 2.42 0.00 restricted 2.50 0.00 restricted 2.67 0.00 restricted 2.85 0.00 restricted 2.93 0.00 restricted 3.10 0.00 restricted 3.16 0.00 restricted 3.21 0.00 restricted 3.32 0.00 restricted 3.40 0.00 restricted 3.58 0.00 restricted 3.61 0.00 restricted 3.73 0.00 restricted 3.85 0.00 restricted 3.92 0.00 restricted 4.05 0.00 restricted 4.15 0.00 restricted 4.20 0.00 restricted 4.36 0.00 restricted 4.42 0.00 restricted 4.49 0.00 restricted 4.54 0.00 restricted 4.75 0.00 restricted 4.80 0.00 restricted 4.97 0.00 restricted 5.11 0.00 restricted 5.22 0.00 restricted 5.53 0.00 restricted 5.63 0.00 restricted 5.73 0.00 restricted 5.81 0.00 restricted 6.00 0.00 restricted 6.07 0.00 restricted 6.26 0.00 restricted 6.49 0.00 restricted 6.57 0.00 restricted 6.64 0.00 restricted 6.76 0.00 restricted 6.81 0.00 restricted 7.01 0.00 restricted 7.19 0.00 restricted 7.28 0.00 restricted 7.42 0.00 restricted 7.48 0.00 restricted 7.53 0.00 restricted 7.68 0.00 restricted 7.90 0.00 restricted 8.10 0.00 restricted 8.13 0.00 restricted 8.20 0.00 restricted 8.34 0.00 restricted 8.36 0.00 restricted 8.47 0.00 restricted 8.59 0.00 restricted 8.71 0.00 restricted 8.74 0.00 restricted 8.99 0.00 restricted 9.07 0.00 restricted 9.14 0.00 restricted 9.26 0.00 restricted 9.33 0.00 restricted 9.46 0.00 restricted 9.48 0.00 restricted 9.68 0.00 restricted 9.76 0.00 restricted 9.97 0.00 restricted 10.05 0.00 restricted 10.22 0.00 restricted 10.41 0.00 restricted 10.47 0.00 restricted 10.54 0.00 restricted 10.75 0.00 restricted 10.93 0.00 restricted 11.14 0.00 restricted 11.37 0.00 restricted 11.46 0.00 restricted 11.56 0.00 restricted 11.68 0.00 restricted 11.96 0.00 restricted 12.35 0.00 restricted 12.87 0.00 restricted 13.00 0.00 restricted 13.30 0.00 restricted 13.34 0.00 restricted 13.71 0.00 restricted 13.78 0.00 restricted 14.07 0.00 restricted 14.46 0.00 restricted 14.66 0.00 restricted 15.04 0.00 restricted 15.39 0.00 restricted 15.61 0.00 restricted 15.66 0.00 restricted 15.93 0.00 restricted 16.18 0.00 restricted 16.36 0.00 restricted 16.46 0.00 restricted 16.51 0.00 restricted 16.65 0.00 restricted 16.79 0.00 restricted 17.11 0.00 restricted 17.25 0.00 restricted 17.42 0.00 restricted 17.52 0.00 restricted 17.75 0.00 restricted 17.90 0.00 restricted 18.16 0.00 restricted 18.43 0.00 restricted 18.47 0.00 restricted 18.56 0.00 restricted 18.71 0.00 restricted 18.78 0.00 restricted 19.22 0.00 restricted 19.67 0.00 restricted 19.96 0.00 restricted 20.26 0.00 restricted 20.40 0.00 restricted 20.74 0.00 restricted 21.08 0.00 restricted 21.35 0.00 restricted 21.55 0.00 restricted 22.16 0.00 restricted 22.38 0.00 restricted 22.87 0.00 restricted 23.20 0.00 restricted 23.65 0.00 restricted 23.94 0.00 restricted 24.30 0.00 restricted 24.38 0.00 restricted 24.75 0.00 restricted 25.04 0.00 restricted 25.58 0.00 restricted 25.74 0.00 restricted 26.27 0.00 restricted 26.42 0.00 restricted 26.69 0.00 restricted 26.77 0.00 restricted 27.10 0.00 restricted 27.27 0.00 restricted 27.64 0.00 restricted 27.72 0.00 restricted 28.33 0.00 restricted 28.58 0.00 restricted 28.78 0.00 restricted 29.08 0.00 restricted 29.21 0.00 restricted 29.46 0.00 restricted 29.56 0.00 restricted 29.87 0.00 restricted 29.93 0.00 restricted 30.17 0.00 restricted 30.38 0.00 restricted 30.47 0.00 restricted 30.61 0.00 restricted 30.78 0.00 restricted 30.90 0.00 restricted 31.12 0.00 restricted 31.28 0.00 restricted 31.35 0.00 restricted 31.53 0.00 restricted 31.58 0.00 restricted 31.73 0.00 restricted 32.01 0.00 restricted 32.06 0.00 restricted 32.34 0.00 restricted 32.40 0.00 restricted 32.63 0.00 restricted 32.73 0.00 restricted 32.91 0.00 restricted 33.10 0.00 restricted 33.28 0.00 restricted 33.53 0.00 restricted 33.73 0.00 restricted 33.86 0.00 restricted 34.08 0.00 restricted 34.19 0.00 restricted 34.49 0.00 restricted 34.61 0.00 restricted 34.87 0.00 restricted 35.12 0.00 restricted 35.21 0.00 restricted 35.36 0.00 restricted 35.73 0.00 restricted 35.77 0.00 restricted 36.07 0.00 restricted 36.30 0.00 restricted 36.68 0.00 restricted 36.73 0.00 restricted 37.19 0.00 restricted 37.36 0.00 restricted 37.51 0.00 restricted 37.69 0.00 restricted 37.98 0.00 restricted 38.26 0.00 restricted 38.55 0.00 restricted 38.82 0.00 restricted 38.89 0.00 restricted 39.07 0.00 restricted 39.24 0.00 restricted 39.56 0.00 restricted 39.90 0.00 restricted 40.12 0.00 restricted 40.19 0.00 restricted 40.34 0.00 restricted 40.54 0.00 restricted 40.74 0.00 restricted 41.10 0.00 restricted 41.43 0.00 restricted 41.77 0.00 restricted 41.90 0.00 restricted 42.20 0.00 restricted 42.39 0.00 restricted 42.91 0.00 restricted 43.10 0.00 restricted 43.12 0.00 restricted 43.34 0.00 restricted 43.64 0.00 restricted 43.95 0.00 restricted 44.16 0.00 restricted 44.45 0.00 restricted 44.62 0.00 restricted 45.05 0.00 restricted 45.62 0.00 restricted 45.93 0.00 restricted 46.31 0.00 restricted 46.54 0.00 restricted 46.84 0.00 restricted 47.46 0.00 restricted 47.85 0.00 restricted 47.93 0.00 restricted 48.16 0.00 restricted 48.48 0.00 restricted 48.95 0.00 restricted 49.07 0.00 restricted 49.13 0.00 restricted 50.22 0.00 restricted 50.33 0.00 restricted 50.39 0.00 restricted 50.89 0.00 restricted 51.68 0.00 restricted 51.95 0.00 restricted 52.75 0.00 restricted 53.48 0.00 restricted 54.43 0.00 restricted 54.88 0.00 restricted 55.39 0.00 restricted 55.72 0.00 restricted 56.01 0.00 restricted 56.61 0.00 restricted 57.57 0.00 restricted 57.87 0.00 restricted 58.67 0.00 restricted 58.94 0.00 restricted 59.41 0.00 restricted 60.23 0.00 restricted 60.64 0.00 restricted 61.64 0.00 restricted 62.29 0.00 restricted 62.69 0.00 restricted 63.26 0.00 restricted 63.78 0.00 restricted 64.31 0.00 restricted 65.36 0.00 restricted 65.86 0.00 restricted 66.60 0.00 restricted 67.07 0.00 restricted 67.64 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 78 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 72.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 72.00 20.00 72.00 50.00 71.55 19.55 72.00 100.00 70.57 18.57 72.00 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 = 116.392 kcal/mol ( 0.185482) vibrational contribution to enthalpy correction = 124.377 kcal/mol ( 0.198207) vibrational contribution to Entropy = 50.619 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 = 0.198212 kcal/mol ( 124.380 kcal/mol)
- model vibrational DOS enthalpy correction = 0.198212 kcal/mol ( 124.380 kcal/mol)
- vibrational DOS Entropy = 0.000081 ( 50.788 cal/mol-k)
- model vibrational DOS Entropy = 0.000081 ( 50.789 cal/mol-k)
- original gas Energy = -908.883538 (-570333.027 kcal/mol)
- original gas Enthalpy = -908.681556 (-570206.281 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -908.681552 (-570206.278 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -908.681551 (-570206.278 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000200 ( 125.319 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000200 ( 125.487 cal/mol-k,delta= 0.168)
- model DOS gas Entropy = 0.000200 ( 125.489 cal/mol-k,delta= 0.170)
- original gas Free Energy = -908.741099 (-570243.645 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -908.741175 (-570243.692 kcal/mol, delta= -0.047)
- model DOS gas Free Energy = -908.741175 (-570243.692 kcal/mol, delta= -0.047)
- original sol Free Energy = -909.034409 (-570427.700 kcal/mol)
- unadjusted DOS sol Free Energy = -909.034485 (-570427.747 kcal/mol)
- model DOS sol Free Energy = -909.034485 (-570427.747 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.197953 kcal/mol ( 124.218 kcal/mol)
- model vibrational DOS enthalpy correction = 0.198437 kcal/mol ( 124.521 kcal/mol)
- vibrational DOS Entropy = 0.000083 ( 51.786 cal/mol-k)
- model vibrational DOS Entropy = 0.000084 ( 52.844 cal/mol-k)
- original gas Energy = -908.883538 (-570333.027 kcal/mol)
- original gas Enthalpy = -908.681556 (-570206.281 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -908.681810 (-570206.440 kcal/mol, delta= -0.159)
- model DOS gas Enthalpy = -908.681326 (-570206.137 kcal/mol, delta= 0.144)
- original gas Entropy = 0.000200 ( 125.319 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000202 ( 126.486 cal/mol-k,delta= 1.167)
- model DOS gas Entropy = 0.000203 ( 127.543 cal/mol-k,delta= 2.224)
- original gas Free Energy = -908.741099 (-570243.645 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -908.741908 (-570244.152 kcal/mol, delta= -0.507)
- model DOS gas Free Energy = -908.741926 (-570244.164 kcal/mol, delta= -0.519)
- original sol Free Energy = -909.034409 (-570427.700 kcal/mol)
- unadjusted DOS sol Free Energy = -909.035218 (-570428.207 kcal/mol)
- model DOS sol Free Energy = -909.035236 (-570428.218 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.197367 kcal/mol ( 123.850 kcal/mol)
- model vibrational DOS enthalpy correction = 0.198934 kcal/mol ( 124.833 kcal/mol)
- vibrational DOS Entropy = 0.000078 ( 48.836 cal/mol-k)
- model vibrational DOS Entropy = 0.000083 ( 52.122 cal/mol-k)
- original gas Energy = -908.883538 (-570333.027 kcal/mol)
- original gas Enthalpy = -908.681556 (-570206.281 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -908.682397 (-570206.808 kcal/mol, delta= -0.527)
- model DOS gas Enthalpy = -908.680829 (-570205.825 kcal/mol, delta= 0.456)
- original gas Entropy = 0.000200 ( 125.319 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000197 ( 123.535 cal/mol-k,delta= -1.784)
- model DOS gas Entropy = 0.000202 ( 126.822 cal/mol-k,delta= 1.503)
- original gas Free Energy = -908.741099 (-570243.645 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -908.741092 (-570243.640 kcal/mol, delta= 0.005)
- model DOS gas Free Energy = -908.741087 (-570243.637 kcal/mol, delta= 0.008)
- original sol Free Energy = -909.034409 (-570427.700 kcal/mol)
- unadjusted DOS sol Free Energy = -909.034402 (-570427.695 kcal/mol)
- model DOS sol Free Energy = -909.034397 (-570427.692 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.628
2 -0.000 1.075
3 0.000 0.257
4 0.000 1.284
5 0.000 0.793
6 0.000 0.658
7 41.870 0.033
8 57.850 0.312
9 73.240 0.070
10 96.170 0.693
11 105.230 0.893
12 133.620 1.198
13 144.700 0.630
14 163.770 0.712
15 200.930 0.424
16 229.270 0.737
17 255.380 1.697
18 280.940 0.628
19 300.160 1.309
20 307.700 1.246
21 331.230 5.777
22 352.780 0.879
23 361.290 3.377
24 393.280 0.209
25 411.340 1.469
26 460.390 1.996
27 505.890 2.890
28 543.880 1.509
29 559.910 3.007
30 597.340 0.606
31 614.400 1.424
32 649.020 2.960
33 664.450 22.777
34 706.870 6.259
35 767.160 25.277
36 792.570 6.905
37 871.790 4.268
38 911.270 4.252
39 922.160 4.398
40 978.770 9.056
41 982.160 1.186
42 1023.690 14.570
43 1036.390 13.155
44 1076.280 9.462
45 1098.810 4.979
46 1107.850 8.584
47 1152.230 8.874
48 1167.540 5.650
49 1184.000 6.144
50 1190.120 36.356
51 1207.300 7.559
52 1219.910 175.651
53 1237.940 94.315
54 1266.560 4.894
55 1284.400 36.506
56 1323.030 5.111
57 1335.710 11.477
58 1340.780 5.549
59 1357.280 6.653
60 1372.200 18.113
61 1377.310 26.206
62 1436.750 21.726
63 1461.160 1.503
64 1466.570 6.119
65 1481.810 13.725
66 1495.960 1.581
67 1513.170 3.049
68 1520.460 5.160
69 2903.710 34.635
70 2927.040 21.621
71 2964.260 2.231
72 3012.730 10.407
73 3049.190 2.029
74 3074.580 4.966
75 3090.510 1.334
76 3098.140 2.465
77 3123.750 0.967
78 3708.320 20.919
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GLMPHKVILARQHP-IWGUZYHVSA-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.