GENERAL INFO
Title:
000289554
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183315
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H16O2S
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:
-900.191617002
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4003
-1.8714
-2.4342
7.0987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.4876
-75.4768
-86.5846
-7.7992
-3.7367
0.7346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-900.191610824
Eh
Zero-point correction
0.237716
Eh
Thermal correction to Energy
0.249743
Eh
Thermal correction to Enthalpy
0.250687
Eh
Thermal correction to Gibbs Free Energy
0.200257
Eh
Sum of electronic and zero-point Energies
-899.953895
Eh
Sum of electronic and thermal Energies
-899.941868
Eh
Sum of electronic and thermal Enthalpies
-899.940924
Eh
Sum of electronic and thermal Free Energies
-899.991354
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.4444
90.2995
153.8583
174.4519
191.8726
223.4083
242.3717
275.6155
312.0150
319.7712
330.0058
368.0061
378.1943
427.1984
453.9837
489.3680
536.4559
551.8076
633.8685
740.0996
786.0482
813.6761
825.8751
846.4931
854.6157
891.1757
904.3584
925.7964
958.1685
959.8883
1000.5846
1035.0297
1054.5857
1060.6535
1087.8558
1093.1292
1111.7309
1119.1746
1129.6407
1172.6341
1179.8189
1219.8129
1232.9053
1248.4340
1257.4674
1275.6933
1280.8045
1291.3541
1319.8372
1330.0021
1338.9583
1341.2187
1343.6145
1350.9833
1362.9051
1412.7032
1420.5588
1448.3201
1461.1441
1462.9920
1467.2585
1473.3117
2930.3548
2960.4261
2963.6101
2970.1253
2973.9904
2975.1678
2976.9409
3023.3345
3028.3678
3029.9503
3030.7306
3035.3199
3042.7467
3046.4874
3118.8360
3129.7027
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.4324
1.7906
-2.4102
7.0987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1211
-75.2686
-86.4478
-7.0151
3.0875
-0.9577
Report data
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