GENERAL INFO
Title:
000002688
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/101
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 Cl 2 N 1 O 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2025.18833937
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0386
2.9759
-0.4907
3.1899
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.9074
-159.9118
-133.2892
-10.5070
-3.2594
4.4749
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2025.18831178
Eh
Zero-point correction
0.221613
Eh
Thermal correction to Energy
0.239096
Eh
Thermal correction to Enthalpy
0.240040
Eh
Thermal correction to Gibbs Free Energy
0.174559
Eh
Sum of electronic and zero-point Energies
-2024.966699
Eh
Sum of electronic and thermal Energies
-2024.949216
Eh
Sum of electronic and thermal Enthalpies
-2024.948272
Eh
Sum of electronic and thermal Free Energies
-2025.013753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3585
40.2953
54.4866
58.7702
96.7362
117.1019
139.2192
160.8515
177.3561
190.2133
214.6525
259.0714
280.6428
291.6969
317.3615
351.8495
364.2434
397.3308
424.5698
444.1059
456.5430
480.5903
503.1402
517.5228
537.1927
551.8813
607.1695
619.9966
631.2170
664.4749
676.7913
703.9336
731.7415
747.7857
761.1446
766.7314
808.2509
833.1130
836.4455
867.5335
882.9269
903.3367
904.9767
914.3447
950.6007
961.7654
994.6385
1014.9097
1040.3985
1081.6019
1109.0279
1122.0985
1132.9800
1172.0006
1172.9944
1194.6900
1211.2040
1236.5933
1245.0527
1261.5324
1275.9240
1311.9099
1315.9881
1352.7839
1373.8800
1396.3938
1421.7623
1425.6706
1434.5679
1460.8192
1473.4607
1572.9740
1576.2771
1599.4366
1604.5600
1631.2593
3037.5047
3044.9913
3133.2465
3133.4966
3144.7833
3146.2110
3162.4865
3170.1503
3177.1798
3178.2090
3507.1973
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9861
3.0153
-0.3276
3.1893
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5228
-161.1067
-131.9456
-9.7015
-5.3206
2.9488
Report data
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