3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 57974
Use id=% instead of esmiles to print other entries.
mformula = C13H9O6
iupac = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 57974
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-935750-2020-10-23-13:37:2 (download)
lumo-restricted.cube-935750-2020-10-23-13:37:2 (download)
cosmo.xyz-935750-2020-10-23-13:37:2 (download)
mo_orbital_nwchemarrows.out-858900-2020-10-30-3:37:3 (download)
image_resset: api/image_reset/57974
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 174241.500000 seconds (2 days 0 hours 24 minutes 1 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57974
iupac = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O anion
mformula = C13H9O6
inchi = InChI=1S/C13H9O6/c14-5-2-1-3-8-9(5)12(18)10-11(17)6(15)4-7(16)13(10)19-8/h1-4,6,14-17H/t6-/m0/s1
inchikey = CGFXBDFDKDNDKL-LURJTMIESA-N
esmiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -952.459834 Hartrees
enthalpy correct.= 0.214923 Hartrees
entropy = 124.435 cal/mol-K
solvation energy = -70.308 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 3.002 kcal/mol
Honig cavity dispersion = 10.712 kcal/mol
ASA solvent accesible surface area = 428.497 Angstrom2
ASA solvent accesible volume = 402.994 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 28
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.39240
2 Stretch O1 H21 0.96085
3 Stretch C2 C3 1.38794
4 Stretch C2 C8 1.38039
5 Stretch C3 C4 1.46655
6 Stretch C3 H22 1.08405
7 Stretch C4 H5 1.09486
8 Stretch C4 C6 1.47574
9 Stretch C6 C7 1.38256
10 Stretch C6 O19 1.37404
11 Stretch C7 C8 1.43544
12 Stretch C7 C16 1.45144
13 Stretch C8 O9 1.38476
14 Stretch O9 C10 1.32998
15 Stretch C10 C11 1.40532
16 Stretch C10 C15 1.42067
17 Stretch C11 C12 1.37478
18 Stretch C11 H23 1.08008
19 Stretch C12 C13 1.40047
20 Stretch C12 H24 1.08235
21 Stretch C13 C14 1.38878
22 Stretch C13 H25 1.08396
23 Stretch C14 C15 1.41750
24 Stretch C14 O18 1.36624
25 Stretch C15 C16 1.47562
26 Stretch C16 O17 1.24842
27 Stretch O18 H26 0.96216
28 Stretch O19 H27 0.98589
29 Stretch O20 H28 0.96546
30 Bend C2 O1 H21 106.30380
31 Bend O1 C2 C3 121.03818
32 Bend O1 C2 C8 118.38531
33 Bend C3 C2 C8 120.49418
34 Bend C2 C3 C4 122.18021
35 Bend C2 C3 H22 118.81171
36 Bend C4 C3 H22 118.93239
37 Bend C3 C4 H5 112.12296
38 Bend C3 C4 C6 110.65910
39 Bend H5 C4 C6 109.93560
40 Bend C4 C6 C7 122.45746
41 Bend C4 C6 O19 115.24671
42 Bend C7 C6 O19 122.26903
43 Bend C6 C7 C8 119.48335
44 Bend C6 C7 C16 121.56789
45 Bend C8 C7 C16 118.87076
46 Bend C2 C8 C7 119.31691
47 Bend C2 C8 O9 119.24851
48 Bend C7 C8 O9 121.43335
49 Bend C8 O9 C10 120.65178
50 Bend O9 C10 C11 115.42813
51 Bend O9 C10 C15 122.66060
52 Bend C11 C10 C15 121.90972
53 Bend C10 C11 C12 119.43021
54 Bend C10 C11 H23 118.30838
55 Bend C12 C11 H23 122.26115
56 Bend C11 C12 C13 120.54895
57 Bend C11 C12 H24 119.92679
58 Bend C13 C12 H24 119.52402
59 Bend C12 C13 C14 120.16974
60 Bend C12 C13 H25 120.47152
61 Bend C14 C13 H25 119.35873
62 Bend C13 C14 C15 121.43060
63 Bend C13 C14 O18 119.45231
64 Bend C15 C14 O18 119.11704
65 Bend C10 C15 C14 116.51052
66 Bend C10 C15 C16 119.42831
67 Bend C14 C15 C16 124.04146
68 Bend C7 C16 C15 116.24762
69 Bend C7 C16 O17 121.70896
70 Bend C15 C16 O17 122.04194
71 Bend C14 O18 H26 107.44506
72 Bend C6 O19 H27 104.91335
73 Dihedral O1 C2 C3 C4 -168.95879
74 Dihedral O1 C2 C3 H22 7.84219
75 Dihedral O1 C2 C8 C7 -172.98674
76 Dihedral O1 C2 C8 O9 7.41048
77 Dihedral C2 C3 C4 H5 -149.58363
78 Dihedral C2 C3 C4 C6 -26.44704
79 Dihedral C2 C8 C7 C6 -6.93208
80 Dihedral C2 C8 C7 C16 169.90746
81 Dihedral C2 C8 O9 C10 -173.25892
82 Dihedral C3 C2 O1 H21 22.63867
83 Dihedral C3 C2 C8 C7 3.74793
84 Dihedral C3 C2 C8 O9 -175.85484
85 Dihedral C3 C4 C6 C7 23.09862
86 Dihedral C3 C4 C6 O19 -158.74599
87 Dihedral C4 C3 C2 C8 14.39409
88 Dihedral C4 C6 C7 C8 -7.82106
89 Dihedral C4 C6 C7 C16 175.42737
90 Dihedral C4 C6 O19 H27 -178.46603
91 Dihedral H5 C4 C3 H22 33.61912
92 Dihedral H5 C4 C6 C7 147.49312
93 Dihedral H5 C4 C6 O19 -34.35149
94 Dihedral C6 C4 C3 H22 156.75571
95 Dihedral C6 C7 C8 O9 172.66172
96 Dihedral C6 C7 C16 C15 -175.96181
97 Dihedral C6 C7 C16 O17 3.60384
98 Dihedral C7 C6 O19 H27 -0.30680
99 Dihedral C7 C8 O9 C10 7.14700
100 Dihedral C7 C16 C15 C10 -1.26944
101 Dihedral C7 C16 C15 C14 177.05675
102 Dihedral C8 C2 O1 H21 -160.64519
103 Dihedral C8 C2 C3 H22 -168.80493
104 Dihedral C8 C7 C6 O19 174.15216
105 Dihedral C8 C7 C16 C15 7.26726
106 Dihedral C8 C7 C16 O17 -173.16708
107 Dihedral C8 O9 C10 C11 178.89547
108 Dihedral C8 O9 C10 C15 -0.65887
109 Dihedral O9 C8 C7 C16 -10.49874
110 Dihedral O9 C10 C11 C12 -179.45515
111 Dihedral O9 C10 C11 H23 0.36275
112 Dihedral O9 C10 C15 C14 179.35041
113 Dihedral O9 C10 C15 C16 -2.19951
114 Dihedral C10 C11 C12 C13 0.04909
115 Dihedral C10 C11 C12 H24 179.87087
116 Dihedral C10 C15 C14 C13 0.10292
117 Dihedral C10 C15 C14 O18 -179.97639
118 Dihedral C10 C15 C16 O17 179.16648
119 Dihedral C11 C10 C15 C14 -0.17546
120 Dihedral C11 C10 C15 C16 178.27463
121 Dihedral C11 C12 C13 C14 -0.12025
122 Dihedral C11 C12 C13 H25 179.84966
123 Dihedral C12 C11 C10 C15 0.10287
124 Dihedral C12 C13 C14 C15 0.04051
125 Dihedral C12 C13 C14 O18 -179.87991
126 Dihedral C13 C12 C11 H23 -179.76132
127 Dihedral C13 C14 C15 C16 -178.26795
128 Dihedral C13 C14 O18 H26 0.65969
129 Dihedral C14 C13 C12 H24 -179.94275
130 Dihedral C14 C15 C16 O17 -2.50733
131 Dihedral C15 C10 C11 H23 179.92076
132 Dihedral C15 C14 C13 H25 -179.92974
133 Dihedral C15 C14 O18 H26 -179.26259
134 Dihedral C16 C7 C6 O19 -2.59942
135 Dihedral C16 C15 C14 O18 1.65273
136 Dihedral O18 C14 C13 H25 0.14984
137 Dihedral H23 C11 C12 H24 0.06046
138 Dihedral H24 C12 C13 H25 0.02716
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 57974
iupac = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O anion
mformula = C13H9O6
InChI = InChI=1S/C13H9O6/c14-5-2-1-3-8-9(5)12(18)10-11(17)6(15)4-7(16)13(10)19-8/h1-4,6,14-17H/t6-/m0/s1
smiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O
esmiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.36 eV
-- -- -- -
--- -- ---
-- -- -- -
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
--- -- ---
-- -- -- -
-- -- -- -
6 - - - -
8 - - - -
8 - - - -
11 - - - -
8 - - - -
11 - - - -
12 - - - -
14 - - - -
10 - - - -
10 - - - -
8 - - - -
7 - - - -
11 - - - -
12 - - - -
15 - - - -
13 - - - -
11 - - - -
9 - - - -
17 - - - -
19 - - - -
18 - - - -
20 - - - -
13 - - - -
8 - - - -
---------- LUMO= -1.94 eV
HOMO= -4.09 eV ++++++++++
++ ++ ++ +
+++ ++ +++
10 + + + +
9 + + + +
++ ++ ++ +
++ ++ ++ +
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-30.35 eV ++++ ++++
spin eig occ ---------------------------- restricted -30.35 2.00 restricted -29.37 2.00 restricted -28.87 2.00 restricted -28.73 2.00 restricted -28.15 2.00 restricted -26.93 2.00 restricted -23.64 2.00 restricted -22.94 2.00 restricted -21.44 2.00 restricted -20.93 2.00 restricted -20.40 2.00 restricted -19.72 2.00 restricted -18.13 2.00 restricted -18.04 2.00 restricted -16.98 2.00 restricted -16.50 2.00 restricted -15.93 2.00 restricted -15.53 2.00 restricted -15.14 2.00 restricted -14.47 2.00 restricted -13.80 2.00 restricted -13.55 2.00 restricted -13.28 2.00 restricted -13.11 2.00 restricted -13.00 2.00 restricted -12.76 2.00 restricted -12.58 2.00 restricted -12.22 2.00 restricted -11.93 2.00 restricted -11.70 2.00 restricted -11.61 2.00 restricted -11.38 2.00 restricted -11.01 2.00 restricted -10.92 2.00 restricted -10.73 2.00 restricted -10.55 2.00 restricted -10.18 2.00 restricted -10.04 2.00 restricted -9.93 2.00 restricted -9.70 2.00 restricted -9.44 2.00 restricted -9.31 2.00 restricted -8.09 2.00 restricted -7.84 2.00 restricted -7.31 2.00 restricted -7.28 2.00 restricted -6.46 2.00 restricted -6.19 2.00 restricted -4.09 2.00 restricted -1.94 0.00 restricted -0.42 0.00 restricted -0.27 0.00 restricted -0.08 0.00 restricted -0.03 0.00 restricted 0.08 0.00 restricted 0.35 0.00 restricted 0.42 0.00 restricted 0.53 0.00 restricted 0.90 0.00 restricted 0.99 0.00 restricted 1.12 0.00 restricted 1.22 0.00 restricted 1.34 0.00 restricted 1.64 0.00 restricted 1.68 0.00 restricted 1.83 0.00 restricted 1.97 0.00 restricted 2.13 0.00 restricted 2.18 0.00 restricted 2.34 0.00 restricted 2.45 0.00 restricted 2.61 0.00 restricted 2.75 0.00 restricted 2.82 0.00 restricted 2.93 0.00 restricted 3.00 0.00 restricted 3.06 0.00 restricted 3.19 0.00 restricted 3.24 0.00 restricted 3.32 0.00 restricted 3.40 0.00 restricted 3.43 0.00 restricted 3.61 0.00 restricted 3.66 0.00 restricted 3.82 0.00 restricted 3.93 0.00 restricted 4.10 0.00 restricted 4.16 0.00 restricted 4.26 0.00 restricted 4.29 0.00 restricted 4.33 0.00 restricted 4.56 0.00 restricted 4.61 0.00 restricted 4.72 0.00 restricted 4.92 0.00 restricted 5.03 0.00 restricted 5.09 0.00 restricted 5.18 0.00 restricted 5.32 0.00 restricted 5.49 0.00 restricted 5.52 0.00 restricted 5.70 0.00 restricted 5.84 0.00 restricted 5.96 0.00 restricted 6.06 0.00 restricted 6.20 0.00 restricted 6.27 0.00 restricted 6.41 0.00 restricted 6.54 0.00 restricted 6.63 0.00 restricted 6.74 0.00 restricted 6.80 0.00 restricted 6.93 0.00 restricted 7.10 0.00 restricted 7.17 0.00 restricted 7.32 0.00 restricted 7.35 0.00 restricted 7.45 0.00 restricted 7.51 0.00 restricted 7.65 0.00 restricted 7.78 0.00 restricted 7.80 0.00 restricted 7.94 0.00 restricted 7.99 0.00 restricted 8.14 0.00 restricted 8.26 0.00 restricted 8.41 0.00 restricted 8.49 0.00 restricted 8.59 0.00 restricted 8.72 0.00 restricted 8.77 0.00 restricted 8.83 0.00 restricted 8.92 0.00 restricted 9.03 0.00 restricted 9.12 0.00 restricted 9.18 0.00 restricted 9.20 0.00 restricted 9.42 0.00 restricted 9.68 0.00 restricted 9.81 0.00 restricted 9.95 0.00 restricted 9.97 0.00 restricted 10.26 0.00 restricted 10.34 0.00 restricted 10.49 0.00 restricted 10.70 0.00 restricted 11.09 0.00 restricted 11.38 0.00 restricted 11.45 0.00 restricted 11.57 0.00 restricted 11.63 0.00 restricted 12.07 0.00 restricted 12.25 0.00 restricted 12.35 0.00 restricted 12.59 0.00 restricted 12.95 0.00 restricted 13.11 0.00 restricted 13.34 0.00 restricted 13.37 0.00 restricted 13.43 0.00 restricted 13.55 0.00 restricted 13.78 0.00 restricted 14.11 0.00 restricted 14.20 0.00 restricted 14.39 0.00 restricted 14.62 0.00 restricted 14.76 0.00 restricted 14.92 0.00 restricted 15.03 0.00 restricted 15.11 0.00 restricted 15.26 0.00 restricted 15.42 0.00 restricted 15.61 0.00 restricted 15.79 0.00 restricted 15.92 0.00 restricted 16.08 0.00 restricted 16.18 0.00 restricted 16.47 0.00 restricted 16.64 0.00 restricted 16.70 0.00 restricted 16.76 0.00 restricted 16.94 0.00 restricted 17.10 0.00 restricted 17.21 0.00 restricted 17.32 0.00 restricted 17.46 0.00 restricted 17.50 0.00 restricted 17.79 0.00 restricted 17.87 0.00 restricted 17.98 0.00 restricted 18.07 0.00 restricted 18.21 0.00 restricted 18.22 0.00 restricted 18.52 0.00 restricted 18.59 0.00 restricted 18.67 0.00 restricted 18.70 0.00 restricted 18.99 0.00 restricted 19.14 0.00 restricted 19.47 0.00 restricted 19.57 0.00 restricted 19.75 0.00 restricted 19.90 0.00 restricted 20.07 0.00 restricted 20.30 0.00 restricted 20.55 0.00 restricted 20.66 0.00 restricted 20.82 0.00 restricted 21.10 0.00 restricted 21.25 0.00 restricted 21.40 0.00 restricted 21.55 0.00 restricted 21.79 0.00 restricted 21.95 0.00 restricted 22.09 0.00 restricted 22.22 0.00 restricted 22.49 0.00 restricted 22.83 0.00 restricted 23.07 0.00 restricted 23.23 0.00 restricted 23.34 0.00 restricted 23.85 0.00 restricted 24.22 0.00 restricted 24.54 0.00 restricted 24.64 0.00 restricted 24.93 0.00 restricted 25.13 0.00 restricted 25.34 0.00 restricted 25.59 0.00 restricted 25.98 0.00 restricted 26.38 0.00 restricted 26.58 0.00 restricted 26.67 0.00 restricted 26.88 0.00 restricted 27.28 0.00 restricted 27.49 0.00 restricted 27.76 0.00 restricted 27.90 0.00 restricted 28.00 0.00 restricted 28.12 0.00 restricted 28.43 0.00 restricted 28.68 0.00 restricted 28.81 0.00 restricted 29.06 0.00 restricted 29.20 0.00 restricted 29.55 0.00 restricted 29.74 0.00 restricted 30.08 0.00 restricted 30.09 0.00 restricted 30.25 0.00 restricted 30.43 0.00 restricted 30.49 0.00 restricted 30.59 0.00 restricted 30.69 0.00 restricted 30.86 0.00 restricted 30.93 0.00 restricted 31.00 0.00 restricted 31.31 0.00 restricted 31.40 0.00 restricted 31.54 0.00 restricted 31.88 0.00 restricted 31.91 0.00 restricted 32.03 0.00 restricted 32.27 0.00 restricted 32.44 0.00 restricted 32.59 0.00 restricted 32.65 0.00 restricted 32.85 0.00 restricted 32.95 0.00 restricted 33.08 0.00 restricted 33.31 0.00 restricted 33.84 0.00 restricted 33.92 0.00 restricted 34.00 0.00 restricted 34.13 0.00 restricted 34.13 0.00 restricted 34.44 0.00 restricted 34.58 0.00 restricted 34.84 0.00 restricted 34.92 0.00 restricted 35.15 0.00 restricted 35.42 0.00 restricted 35.72 0.00 restricted 35.83 0.00 restricted 36.06 0.00 restricted 36.15 0.00 restricted 36.24 0.00 restricted 36.44 0.00 restricted 36.66 0.00 restricted 36.81 0.00 restricted 37.14 0.00 restricted 37.36 0.00 restricted 37.54 0.00 restricted 37.80 0.00 restricted 37.89 0.00 restricted 37.94 0.00 restricted 38.54 0.00 restricted 38.59 0.00 restricted 38.73 0.00 restricted 38.95 0.00 restricted 39.11 0.00 restricted 39.52 0.00 restricted 39.79 0.00 restricted 39.84 0.00 restricted 40.03 0.00 restricted 40.21 0.00 restricted 40.41 0.00 restricted 40.56 0.00 restricted 40.76 0.00 restricted 40.97 0.00 restricted 41.04 0.00 restricted 41.22 0.00 restricted 41.59 0.00 restricted 41.96 0.00 restricted 42.24 0.00 restricted 42.45 0.00 restricted 42.61 0.00 restricted 42.93 0.00 restricted 43.06 0.00 restricted 43.48 0.00 restricted 43.73 0.00 restricted 43.92 0.00 restricted 44.33 0.00 restricted 44.56 0.00 restricted 44.85 0.00 restricted 45.22 0.00 restricted 45.85 0.00 restricted 46.00 0.00 restricted 46.21 0.00 restricted 46.46 0.00 restricted 46.69 0.00 restricted 47.81 0.00 restricted 48.38 0.00 restricted 48.97 0.00 restricted 49.20 0.00 restricted 50.28 0.00 restricted 50.37 0.00 restricted 50.82 0.00 restricted 52.16 0.00 restricted 52.38 0.00 restricted 53.13 0.00 restricted 53.25 0.00 restricted 53.80 0.00 restricted 53.88 0.00 restricted 54.50 0.00 restricted 54.67 0.00 restricted 55.17 0.00 restricted 55.48 0.00 restricted 55.64 0.00 restricted 56.59 0.00 restricted 57.44 0.00 restricted 57.74 0.00 restricted 58.60 0.00 restricted 58.81 0.00 restricted 59.03 0.00 restricted 60.02 0.00 restricted 60.49 0.00 restricted 60.92 0.00 restricted 61.37 0.00 restricted 61.75 0.00 restricted 62.82 0.00 restricted 63.33 0.00 restricted 63.92 0.00 restricted 64.51 0.00 restricted 64.74 0.00 restricted 65.19 0.00 restricted 66.17 0.00 restricted 66.91 0.00 restricted 67.34 0.00 restricted 67.36 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 84 Total number of negative frequencies = 0 Number of lowest frequencies = 22 (frequency threshold = 500 ) Exact dos norm = 78.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 78.00 22.00 78.00 50.00 77.66 21.66 78.00 100.00 76.96 20.96 78.00 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 = 124.327 kcal/mol ( 0.198127) vibrational contribution to enthalpy correction = 132.497 kcal/mol ( 0.211148) vibrational contribution to Entropy = 48.601 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 = 0.211153 kcal/mol ( 132.500 kcal/mol)
- model vibrational DOS enthalpy correction = 0.211154 kcal/mol ( 132.501 kcal/mol)
- vibrational DOS Entropy = 0.000078 ( 48.735 cal/mol-k)
- model vibrational DOS Entropy = 0.000078 ( 48.737 cal/mol-k)
- original gas Energy = -952.459834 (-597677.565 kcal/mol)
- original gas Enthalpy = -952.244911 (-597542.699 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -952.244907 (-597542.696 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -952.244905 (-597542.695 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000198 ( 124.435 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000199 ( 124.569 cal/mol-k,delta= 0.134)
- model DOS gas Entropy = 0.000199 ( 124.571 cal/mol-k,delta= 0.136)
- original gas Free Energy = -952.304034 (-597579.799 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -952.304093 (-597579.836 kcal/mol, delta= -0.037)
- model DOS gas Free Energy = -952.304093 (-597579.836 kcal/mol, delta= -0.037)
- original sol Free Energy = -952.416077 (-597650.106 kcal/mol)
- unadjusted DOS sol Free Energy = -952.416135 (-597650.143 kcal/mol)
- model DOS sol Free Energy = -952.416135 (-597650.143 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.210989 kcal/mol ( 132.398 kcal/mol)
- model vibrational DOS enthalpy correction = 0.211374 kcal/mol ( 132.639 kcal/mol)
- vibrational DOS Entropy = 0.000079 ( 49.541 cal/mol-k)
- model vibrational DOS Entropy = 0.000080 ( 50.210 cal/mol-k)
- original gas Energy = -952.459834 (-597677.565 kcal/mol)
- original gas Enthalpy = -952.244911 (-597542.699 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -952.245070 (-597542.798 kcal/mol, delta= -0.100)
- model DOS gas Enthalpy = -952.244685 (-597542.557 kcal/mol, delta= 0.142)
- original gas Entropy = 0.000198 ( 124.435 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000200 ( 125.375 cal/mol-k,delta= 0.940)
- model DOS gas Entropy = 0.000201 ( 126.044 cal/mol-k,delta= 1.609)
- original gas Free Energy = -952.304034 (-597579.799 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -952.304640 (-597580.179 kcal/mol, delta= -0.380)
- model DOS gas Free Energy = -952.304572 (-597580.137 kcal/mol, delta= -0.338)
- original sol Free Energy = -952.416077 (-597650.106 kcal/mol)
- unadjusted DOS sol Free Energy = -952.416682 (-597650.486 kcal/mol)
- model DOS sol Free Energy = -952.416615 (-597650.444 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.210702 kcal/mol ( 132.218 kcal/mol)
- model vibrational DOS enthalpy correction = 0.211884 kcal/mol ( 132.959 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.409 cal/mol-k)
- model vibrational DOS Entropy = 0.000080 ( 50.419 cal/mol-k)
- original gas Energy = -952.459834 (-597677.565 kcal/mol)
- original gas Enthalpy = -952.244911 (-597542.699 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -952.245357 (-597542.978 kcal/mol, delta= -0.280)
- model DOS gas Enthalpy = -952.244176 (-597542.237 kcal/mol, delta= 0.462)
- original gas Entropy = 0.000198 ( 124.435 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000198 ( 124.243 cal/mol-k,delta= -0.192)
- model DOS gas Entropy = 0.000201 ( 126.253 cal/mol-k,delta= 1.818)
- original gas Free Energy = -952.304034 (-597579.799 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -952.304389 (-597580.021 kcal/mol, delta= -0.222)
- model DOS gas Free Energy = -952.304162 (-597579.879 kcal/mol, delta= -0.080)
- original sol Free Energy = -952.416077 (-597650.106 kcal/mol)
- unadjusted DOS sol Free Energy = -952.416431 (-597650.329 kcal/mol)
- model DOS sol Free Energy = -952.416205 (-597650.187 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.022
2 -0.000 0.257
3 0.000 0.435
4 0.000 0.719
5 0.000 1.059
6 0.000 0.751
7 45.720 0.474
8 56.410 0.250
9 104.270 0.193
10 110.720 0.349
11 162.290 0.407
12 176.140 2.623
13 199.580 0.312
14 223.220 2.708
15 257.650 8.908
16 262.290 4.744
17 269.730 4.615
18 280.400 2.678
19 308.810 8.061
20 329.390 1.717
21 362.080 2.448
22 386.080 12.287
23 394.120 4.182
24 403.820 2.118
25 435.470 9.927
26 462.170 1.176
27 472.670 3.880
28 485.820 5.007
29 506.200 4.927
30 511.990 1.108
31 539.960 6.563
32 584.690 2.720
33 616.810 2.503
34 628.180 8.650
35 640.880 17.818
36 645.110 0.395
37 676.380 1.505
38 701.150 16.402
39 712.590 9.301
40 750.730 2.801
41 763.580 11.587
42 790.020 8.580
43 818.390 2.227
44 822.030 0.243
45 843.910 12.889
46 894.530 4.900
47 942.770 0.068
48 966.810 30.709
49 1011.310 9.321
50 1066.600 31.375
51 1092.720 14.726
52 1101.570 13.203
53 1150.840 23.762
54 1176.590 6.754
55 1180.720 6.401
56 1202.770 65.697
57 1222.630 2.155
58 1232.970 11.586
59 1270.880 1.582
60 1280.950 3.516
61 1300.580 29.552
62 1326.240 15.429
63 1348.100 1.196
64 1357.840 0.250
65 1385.890 33.038
66 1404.940 7.408
67 1453.640 4.596
68 1485.380 12.698
69 1494.120 27.994
70 1536.940 53.471
71 1572.630 39.790
72 1582.330 8.093
73 1605.310 28.920
74 1627.600 14.176
75 1643.820 40.479
76 2983.930 10.214
77 3136.680 1.956
78 3141.740 5.091
79 3178.080 5.036
80 3202.360 1.514
81 3348.090 59.113
82 3746.250 2.323
83 3795.490 15.439
84 3815.220 3.941
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CGFXBDFDKDNDKL-LURJTMIESA-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.