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]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 72634
Use id=% instead of esmiles to print other entries.
mformula = C10Cl1H10N2O1
iupac = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl anion
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 72634
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-163103-2022-4-17-6:25:38 (download)
lumo-restricted.cube-163103-2022-4-17-6:25:38 (download)
mo_orbital_nwchemarrows-2025-7-10-18-48-190373.out-903105-2025-7-10-13:45:2 (download)
image_resset: api/image_reset/72634
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 22654.800000 seconds (0 days 6 hours 17 minutes 34 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72634
iupac = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl anion
mformula = C10Cl1H10N2O1
inchi = InChI=1S/C10H10ClN2O/c11-10-2-1-9(14)4-8(10)3-7-5-12-13-6-7/h1-5,9,13-14H,6H2/b7-3-/t9-/m0/s1
inchikey = ADQCPJPWODOLET-XGLGWPIMSA-N
esmiles = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl 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 = -1032.167251 Hartrees
enthalpy correct.= 0.195510 Hartrees
entropy = 115.067 cal/mol-K
solvation energy = -53.508 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.832 kcal/mol
Honig cavity dispersion = 9.862 kcal/mol
ASA solvent accesible surface area = 394.467 Angstrom2
ASA solvent accesible volume = 370.103 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 24
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 C2 1.48966
2 Stretch N1 N15 1.40717
3 Stretch N1 H24 1.00941
4 Stretch C2 C3 1.51172
5 Stretch C2 H16 1.08793
6 Stretch C2 H17 1.09379
7 Stretch C3 C4 1.34485
8 Stretch C3 C14 1.45214
9 Stretch C4 C5 1.46875
10 Stretch C4 H18 1.08669
11 Stretch C5 C6 1.41225
12 Stretch C5 C12 1.39311
13 Stretch C6 Cl7 1.79585
14 Stretch C6 C8 1.40266
15 Stretch C8 C9 1.37306
16 Stretch C8 H19 1.08304
17 Stretch C9 C10 1.47830
18 Stretch C9 H20 1.08304
19 Stretch C10 H11 1.09266
20 Stretch C10 C12 1.47634
21 Stretch C12 H21 1.08391
22 Stretch O13 H22 0.96350
23 Stretch C14 N15 1.28701
24 Stretch C14 H23 1.08124
25 Bend C2 N1 N15 109.76607
26 Bend C2 N1 H24 114.83854
27 Bend N15 N1 H24 108.87979
28 Bend N1 C2 C3 102.71110
29 Bend N1 C2 H16 110.16804
30 Bend N1 C2 H17 112.13693
31 Bend C3 C2 H16 112.46400
32 Bend C3 C2 H17 111.50824
33 Bend H16 C2 H17 107.87030
34 Bend C2 C3 C4 130.76999
35 Bend C2 C3 C14 103.68456
36 Bend C4 C3 C14 125.09586
37 Bend C3 C4 C5 129.43490
38 Bend C3 C4 H18 115.71496
39 Bend C5 C4 H18 114.39443
40 Bend C4 C5 C6 125.28733
41 Bend C4 C5 C12 115.84238
42 Bend C6 C5 C12 118.87026
43 Bend C5 C6 Cl7 121.40578
44 Bend C5 C6 C8 118.97431
45 Bend Cl7 C6 C8 116.62256
46 Bend C6 C8 C9 121.99069
47 Bend C6 C8 H19 118.48438
48 Bend C9 C8 H19 119.45997
49 Bend C8 C9 C10 121.63446
50 Bend C8 C9 H20 119.62086
51 Bend C10 C9 H20 118.55297
52 Bend C9 C10 H11 112.81694
53 Bend C9 C10 C12 110.63959
54 Bend H11 C10 C12 112.48862
55 Bend C5 C12 C10 123.28857
56 Bend C5 C12 H21 118.25188
57 Bend C10 C12 H21 117.64921
58 Bend C3 C14 N15 114.84300
59 Bend C3 C14 H23 125.16405
60 Bend N15 C14 H23 119.94535
61 Bend N1 N15 C14 108.31249
62 Dihedral N1 C2 C3 C4 175.82671
63 Dihedral N1 C2 C3 C14 3.39040
64 Dihedral N1 N15 C14 C3 -6.55579
65 Dihedral N1 N15 C14 H23 175.82525
66 Dihedral C2 N1 N15 C14 8.70982
67 Dihedral C2 C3 C4 C5 -1.82265
68 Dihedral C2 C3 C4 H18 -173.55591
69 Dihedral C2 C3 C14 N15 1.79210
70 Dihedral C2 C3 C14 H23 179.26826
71 Dihedral C3 C2 N1 N15 -7.25793
72 Dihedral C3 C2 N1 H24 -130.29829
73 Dihedral C3 C4 C5 C6 49.77114
74 Dihedral C3 C4 C5 C12 -130.16163
75 Dihedral C4 C3 C2 H16 -65.76685
76 Dihedral C4 C3 C2 H17 55.55573
77 Dihedral C4 C3 C14 N15 -171.20970
78 Dihedral C4 C3 C14 H23 6.26646
79 Dihedral C4 C5 C6 Cl7 14.73215
80 Dihedral C4 C5 C6 C8 174.48610
81 Dihedral C4 C5 C12 C10 168.39463
82 Dihedral C4 C5 C12 H21 -1.04108
83 Dihedral C5 C4 C3 C14 169.18457
84 Dihedral C5 C6 C8 C9 7.94520
85 Dihedral C5 C6 C8 H19 -169.10620
86 Dihedral C5 C12 C10 C9 23.86934
87 Dihedral C5 C12 C10 H11 151.05658
88 Dihedral C6 C5 C4 H18 -138.40640
89 Dihedral C6 C5 C12 C10 -11.54271
90 Dihedral C6 C5 C12 H21 179.02158
91 Dihedral C6 C8 C9 C10 6.76732
92 Dihedral C6 C8 C9 H20 -178.33806
93 Dihedral Cl7 C6 C5 C12 -165.33695
94 Dihedral Cl7 C6 C8 C9 168.65318
95 Dihedral Cl7 C6 C8 H19 -8.39822
96 Dihedral C8 C6 C5 C12 -5.58299
97 Dihedral C8 C9 C10 H11 -148.20031
98 Dihedral C8 C9 C10 C12 -21.19426
99 Dihedral C9 C10 C12 H21 -166.63549
100 Dihedral C10 C9 C8 H19 -176.20924
101 Dihedral H11 C10 C9 H20 36.85227
102 Dihedral H11 C10 C12 H21 -39.44824
103 Dihedral C12 C5 C4 H18 41.66084
104 Dihedral C12 C10 C9 H20 163.85832
105 Dihedral C14 C3 C2 H16 121.79684
106 Dihedral C14 C3 C2 H17 -116.88059
107 Dihedral C14 C3 C4 H18 -2.54870
108 Dihedral C14 N15 N1 H24 135.19637
109 Dihedral N15 N1 C2 H16 -127.26699
110 Dihedral N15 N1 C2 H17 112.57795
111 Dihedral H16 C2 N1 H24 109.69264
112 Dihedral H17 C2 N1 H24 -10.46241
113 Dihedral H19 C8 C9 H20 -1.31462
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 72634
iupac = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl anion
mformula = C10Cl1H10N2O1
InChI = InChI=1S/C10H10ClN2O/c11-10-2-1-9(14)4-8(10)3-7-5-12-13-6-7/h1-5,9,13-14H,6H2/b7-3-/t9-/m0/s1
smiles = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl
esmiles = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl 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
---- ---- 67.53 eV
---- ----
--- -- ---
---- ----
--- -- ---
---- ----
--- -- ---
--- -- ---
- - - - --
- - - - --
--- -- ---
- - - - --
-- -- -- -
7 - - - -
8 - - - -
8 - - - -
8 - - - -
8 - - - -
8 - - - -
8 - - - -
7 - - - -
7 - - - -
7 - - - -
7 - - - -
9 - - - -
12 - - - -
12 - - - -
13 - - - -
10 - - - -
8 - - - -
11 - - - -
14 - - - -
16 - - - -
21 - - - -
13 - - - -
6 - - - -
---------- LUMO= -1.42 eV
HOMO= -4.47 eV ++++++++++
++++ ++++
+ + + + ++
6 + + + +
8 + + + +
++++ ++++
++ ++ ++ +
++++++++++
++++ ++++
+++ ++ +++
++++++++++
-27.60 eV ++++ ++++
spin eig occ ---------------------------- restricted -27.60 2.00 restricted -26.95 2.00 restricted -23.70 2.00 restricted -22.36 2.00 restricted -22.21 2.00 restricted -21.87 2.00 restricted -20.40 2.00 restricted -19.47 2.00 restricted -18.53 2.00 restricted -16.67 2.00 restricted -16.33 2.00 restricted -15.82 2.00 restricted -15.35 2.00 restricted -14.30 2.00 restricted -13.54 2.00 restricted -12.97 2.00 restricted -12.83 2.00 restricted -12.54 2.00 restricted -11.99 2.00 restricted -11.83 2.00 restricted -11.54 2.00 restricted -11.37 2.00 restricted -11.24 2.00 restricted -10.54 2.00 restricted -10.20 2.00 restricted -10.09 2.00 restricted -9.81 2.00 restricted -9.49 2.00 restricted -9.22 2.00 restricted -8.61 2.00 restricted -8.46 2.00 restricted -8.15 2.00 restricted -7.98 2.00 restricted -7.73 2.00 restricted -6.85 2.00 restricted -5.66 2.00 restricted -4.47 2.00 restricted -1.42 0.00 restricted -0.27 0.00 restricted -0.08 0.00 restricted 0.08 0.00 restricted 0.17 0.00 restricted 0.33 0.00 restricted 0.42 0.00 restricted 0.58 0.00 restricted 0.72 0.00 restricted 0.81 0.00 restricted 1.12 0.00 restricted 1.17 0.00 restricted 1.29 0.00 restricted 1.33 0.00 restricted 1.58 0.00 restricted 1.86 0.00 restricted 1.90 0.00 restricted 2.00 0.00 restricted 2.24 0.00 restricted 2.32 0.00 restricted 2.52 0.00 restricted 2.63 0.00 restricted 2.80 0.00 restricted 2.88 0.00 restricted 2.95 0.00 restricted 3.10 0.00 restricted 3.22 0.00 restricted 3.34 0.00 restricted 3.38 0.00 restricted 3.46 0.00 restricted 3.56 0.00 restricted 3.59 0.00 restricted 3.67 0.00 restricted 3.76 0.00 restricted 3.85 0.00 restricted 3.91 0.00 restricted 3.96 0.00 restricted 4.20 0.00 restricted 4.28 0.00 restricted 4.37 0.00 restricted 4.37 0.00 restricted 4.58 0.00 restricted 4.67 0.00 restricted 4.82 0.00 restricted 4.91 0.00 restricted 5.02 0.00 restricted 5.11 0.00 restricted 5.26 0.00 restricted 5.39 0.00 restricted 5.51 0.00 restricted 5.69 0.00 restricted 5.79 0.00 restricted 5.86 0.00 restricted 5.99 0.00 restricted 6.19 0.00 restricted 6.37 0.00 restricted 6.38 0.00 restricted 6.53 0.00 restricted 6.64 0.00 restricted 6.74 0.00 restricted 6.90 0.00 restricted 7.08 0.00 restricted 7.24 0.00 restricted 7.42 0.00 restricted 7.51 0.00 restricted 7.61 0.00 restricted 7.71 0.00 restricted 7.86 0.00 restricted 7.98 0.00 restricted 8.16 0.00 restricted 8.20 0.00 restricted 8.32 0.00 restricted 8.51 0.00 restricted 8.62 0.00 restricted 8.69 0.00 restricted 8.94 0.00 restricted 8.97 0.00 restricted 9.27 0.00 restricted 9.34 0.00 restricted 9.46 0.00 restricted 9.73 0.00 restricted 10.15 0.00 restricted 10.50 0.00 restricted 10.96 0.00 restricted 11.27 0.00 restricted 11.40 0.00 restricted 11.70 0.00 restricted 11.82 0.00 restricted 11.92 0.00 restricted 12.18 0.00 restricted 12.33 0.00 restricted 12.60 0.00 restricted 12.72 0.00 restricted 12.88 0.00 restricted 12.99 0.00 restricted 13.14 0.00 restricted 13.22 0.00 restricted 13.56 0.00 restricted 13.72 0.00 restricted 13.98 0.00 restricted 14.25 0.00 restricted 14.36 0.00 restricted 14.60 0.00 restricted 14.78 0.00 restricted 14.87 0.00 restricted 14.98 0.00 restricted 15.26 0.00 restricted 15.40 0.00 restricted 15.50 0.00 restricted 15.58 0.00 restricted 15.76 0.00 restricted 15.91 0.00 restricted 16.03 0.00 restricted 16.38 0.00 restricted 16.54 0.00 restricted 16.64 0.00 restricted 16.80 0.00 restricted 16.92 0.00 restricted 17.01 0.00 restricted 17.25 0.00 restricted 17.46 0.00 restricted 17.61 0.00 restricted 17.63 0.00 restricted 17.68 0.00 restricted 17.84 0.00 restricted 18.04 0.00 restricted 18.24 0.00 restricted 18.33 0.00 restricted 18.47 0.00 restricted 18.63 0.00 restricted 18.82 0.00 restricted 18.93 0.00 restricted 19.08 0.00 restricted 19.17 0.00 restricted 19.33 0.00 restricted 19.40 0.00 restricted 19.75 0.00 restricted 20.19 0.00 restricted 20.38 0.00 restricted 20.65 0.00 restricted 20.70 0.00 restricted 20.95 0.00 restricted 21.20 0.00 restricted 21.50 0.00 restricted 21.67 0.00 restricted 21.83 0.00 restricted 22.10 0.00 restricted 22.40 0.00 restricted 22.73 0.00 restricted 22.96 0.00 restricted 23.18 0.00 restricted 23.32 0.00 restricted 23.75 0.00 restricted 23.89 0.00 restricted 24.22 0.00 restricted 24.55 0.00 restricted 24.80 0.00 restricted 24.98 0.00 restricted 25.44 0.00 restricted 25.72 0.00 restricted 26.07 0.00 restricted 26.40 0.00 restricted 26.59 0.00 restricted 26.78 0.00 restricted 27.01 0.00 restricted 27.09 0.00 restricted 27.32 0.00 restricted 27.92 0.00 restricted 28.11 0.00 restricted 28.24 0.00 restricted 28.63 0.00 restricted 28.85 0.00 restricted 29.20 0.00 restricted 29.31 0.00 restricted 29.70 0.00 restricted 30.21 0.00 restricted 30.39 0.00 restricted 30.94 0.00 restricted 30.99 0.00 restricted 31.37 0.00 restricted 31.54 0.00 restricted 31.57 0.00 restricted 31.96 0.00 restricted 32.05 0.00 restricted 32.36 0.00 restricted 32.48 0.00 restricted 32.71 0.00 restricted 33.14 0.00 restricted 33.16 0.00 restricted 33.31 0.00 restricted 33.73 0.00 restricted 33.85 0.00 restricted 34.27 0.00 restricted 34.31 0.00 restricted 34.58 0.00 restricted 34.88 0.00 restricted 35.42 0.00 restricted 35.47 0.00 restricted 35.65 0.00 restricted 35.91 0.00 restricted 36.05 0.00 restricted 36.32 0.00 restricted 36.69 0.00 restricted 36.96 0.00 restricted 37.22 0.00 restricted 37.36 0.00 restricted 37.49 0.00 restricted 37.83 0.00 restricted 37.93 0.00 restricted 38.19 0.00 restricted 38.60 0.00 restricted 38.69 0.00 restricted 39.00 0.00 restricted 39.19 0.00 restricted 39.60 0.00 restricted 39.71 0.00 restricted 39.87 0.00 restricted 40.26 0.00 restricted 40.40 0.00 restricted 40.46 0.00 restricted 40.93 0.00 restricted 41.10 0.00 restricted 41.33 0.00 restricted 41.53 0.00 restricted 42.07 0.00 restricted 42.38 0.00 restricted 42.64 0.00 restricted 42.96 0.00 restricted 43.10 0.00 restricted 43.49 0.00 restricted 43.81 0.00 restricted 44.51 0.00 restricted 44.53 0.00 restricted 45.25 0.00 restricted 45.40 0.00 restricted 45.69 0.00 restricted 45.96 0.00 restricted 46.39 0.00 restricted 47.32 0.00 restricted 47.53 0.00 restricted 49.00 0.00 restricted 49.42 0.00 restricted 49.64 0.00 restricted 50.06 0.00 restricted 50.50 0.00 restricted 50.79 0.00 restricted 51.24 0.00 restricted 51.89 0.00 restricted 52.00 0.00 restricted 52.36 0.00 restricted 52.71 0.00 restricted 53.77 0.00 restricted 53.88 0.00 restricted 54.23 0.00 restricted 55.41 0.00 restricted 55.84 0.00 restricted 56.62 0.00 restricted 57.13 0.00 restricted 57.78 0.00 restricted 59.22 0.00 restricted 59.49 0.00 restricted 60.40 0.00 restricted 61.57 0.00 restricted 62.01 0.00 restricted 63.12 0.00 restricted 63.67 0.00 restricted 64.08 0.00 restricted 64.94 0.00 restricted 66.42 0.00 restricted 66.87 0.00 restricted 67.53 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 0 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 66.01 15.00 66.00 50.00 65.49 14.49 66.00 100.00 64.78 13.78 66.00 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 = 113.937 kcal/mol ( 0.181570) vibrational contribution to enthalpy correction = 120.316 kcal/mol ( 0.191735) vibrational contribution to Entropy = 40.918 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 = 0.191739 kcal/mol ( 120.318 kcal/mol)
- model vibrational DOS enthalpy correction = 0.191732 kcal/mol ( 120.314 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.128 cal/mol-k)
- model vibrational DOS Entropy = 0.000066 ( 41.114 cal/mol-k)
- original gas Energy = -1032.167251 (-647694.724 kcal/mol)
- original gas Enthalpy = -1031.971741 (-647572.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1031.971738 (-647572.037 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -1031.971744 (-647572.041 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000183 ( 115.067 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.277 cal/mol-k,delta= 0.210)
- model DOS gas Entropy = 0.000184 ( 115.263 cal/mol-k,delta= 0.196)
- original gas Free Energy = -1032.026413 (-647606.347 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1032.026510 (-647606.407 kcal/mol, delta= -0.060)
- model DOS gas Free Energy = -1032.026509 (-647606.407 kcal/mol, delta= -0.060)
- original sol Free Energy = -1032.111683 (-647659.854 kcal/mol)
- unadjusted DOS sol Free Energy = -1032.111779 (-647659.915 kcal/mol)
- model DOS sol Free Energy = -1032.111779 (-647659.915 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.191409 kcal/mol ( 120.111 kcal/mol)
- model vibrational DOS enthalpy correction = 0.191958 kcal/mol ( 120.455 kcal/mol)
- vibrational DOS Entropy = 0.000065 ( 40.806 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 42.024 cal/mol-k)
- original gas Energy = -1032.167251 (-647694.724 kcal/mol)
- original gas Enthalpy = -1031.971741 (-647572.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1031.972067 (-647572.244 kcal/mol, delta= -0.204)
- model DOS gas Enthalpy = -1031.971518 (-647571.899 kcal/mol, delta= 0.140)
- original gas Entropy = 0.000183 ( 115.067 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000183 ( 114.954 cal/mol-k,delta= -0.113)
- model DOS gas Entropy = 0.000185 ( 116.173 cal/mol-k,delta= 1.106)
- original gas Free Energy = -1032.026413 (-647606.347 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1032.026686 (-647606.518 kcal/mol, delta= -0.171)
- model DOS gas Free Energy = -1032.026716 (-647606.536 kcal/mol, delta= -0.190)
- original sol Free Energy = -1032.111683 (-647659.854 kcal/mol)
- unadjusted DOS sol Free Energy = -1032.111956 (-647660.025 kcal/mol)
- model DOS sol Free Energy = -1032.111986 (-647660.044 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.190998 kcal/mol ( 119.853 kcal/mol)
- model vibrational DOS enthalpy correction = 0.192350 kcal/mol ( 120.701 kcal/mol)
- vibrational DOS Entropy = 0.000061 ( 38.039 cal/mol-k)
- model vibrational DOS Entropy = 0.000065 ( 40.865 cal/mol-k)
- original gas Energy = -1032.167251 (-647694.724 kcal/mol)
- original gas Enthalpy = -1031.971741 (-647572.039 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1031.972479 (-647572.502 kcal/mol, delta= -0.463)
- model DOS gas Enthalpy = -1031.971126 (-647571.654 kcal/mol, delta= 0.386)
- original gas Entropy = 0.000183 ( 115.067 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000179 ( 112.187 cal/mol-k,delta= -2.880)
- model DOS gas Entropy = 0.000183 ( 115.013 cal/mol-k,delta= -0.054)
- original gas Free Energy = -1032.026413 (-647606.347 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1032.025782 (-647605.951 kcal/mol, delta= 0.396)
- model DOS gas Free Energy = -1032.025773 (-647605.945 kcal/mol, delta= 0.402)
- original sol Free Energy = -1032.111683 (-647659.854 kcal/mol)
- unadjusted DOS sol Free Energy = -1032.111052 (-647659.458 kcal/mol)
- model DOS sol Free Energy = -1032.111043 (-647659.452 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.406
2 0.000 1.240
3 0.000 1.812
4 0.000 0.720
5 0.000 0.267
6 0.000 1.489
7 33.900 2.098
8 46.920 1.294
9 77.480 1.731
10 106.700 0.642
11 135.050 2.839
12 176.520 8.186
13 189.770 6.458
14 239.220 3.948
15 258.480 7.815
16 291.730 8.607
17 321.110 0.202
18 369.990 1.141
19 396.480 2.688
20 418.610 4.873
21 481.680 3.084
22 513.960 13.731
23 569.320 86.270
24 598.700 8.877
25 623.230 12.870
26 650.280 0.834
27 660.280 2.250
28 671.370 53.916
29 720.320 25.440
30 743.910 56.705
31 772.440 46.234
32 837.400 3.705
33 845.170 6.289
34 867.650 5.051
35 907.080 4.364
36 914.640 6.361
37 923.360 2.520
38 929.910 1.469
39 968.620 3.136
40 1005.740 9.543
41 1021.850 11.174
42 1039.940 0.781
43 1085.010 8.242
44 1160.670 4.312
45 1175.230 4.103
46 1183.760 9.619
47 1199.470 3.242
48 1214.700 15.185
49 1267.550 1.477
50 1287.120 4.609
51 1330.180 11.639
52 1340.810 6.152
53 1374.970 24.207
54 1381.400 4.421
55 1409.950 6.926
56 1445.500 12.089
57 1476.700 20.837
58 1497.250 2.392
59 1505.220 1.907
60 1566.360 17.007
61 1606.160 11.042
62 1675.670 25.464
63 3006.680 22.174
64 3018.110 4.934
65 3085.130 2.001
66 3112.070 6.185
67 3142.580 8.446
68 3147.670 4.360
69 3169.050 17.329
70 3190.420 19.742
71 3557.640 15.906
72 3796.440 0.992
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ADQCPJPWODOLET-XGLGWPIMSA-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.