GENERAL INFO
Title:
000107114
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86187
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 19 O 4 P 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:
-1393.56514392
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3141
-1.2913
-0.0628
2.6507
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1523
-102.5166
-113.1400
1.8623
-2.4982
-0.6010
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1393.56483012
Eh
Zero-point correction
0.278394
Eh
Thermal correction to Energy
0.296679
Eh
Thermal correction to Enthalpy
0.297623
Eh
Thermal correction to Gibbs Free Energy
0.229322
Eh
Sum of electronic and zero-point Energies
-1393.286436
Eh
Sum of electronic and thermal Energies
-1393.268152
Eh
Sum of electronic and thermal Enthalpies
-1393.267207
Eh
Sum of electronic and thermal Free Energies
-1393.335508
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-17.6290
14.2366
39.6606
46.8895
54.2899
67.4901
79.4096
85.0055
95.5907
118.4563
159.5427
184.6393
214.5435
226.4406
240.8088
252.8104
260.0558
269.4817
290.3162
311.5307
391.1534
398.9287
427.2009
461.1225
513.4252
584.3559
664.8179
679.0731
700.6000
710.7188
779.2016
808.0407
812.2100
835.4613
865.8074
874.9819
886.6457
908.3580
914.7789
961.8786
971.0993
1016.1444
1022.3743
1030.4095
1043.3543
1061.2909
1103.1812
1107.3151
1127.4091
1132.1113
1143.5143
1171.4335
1177.4947
1211.6514
1242.3541
1250.3968
1250.9377
1261.0381
1293.1900
1303.0267
1318.4911
1342.0352
1351.6624
1354.9828
1361.7320
1392.8389
1394.4580
1439.2089
1456.2982
1457.3815
1461.6386
1477.0972
1477.6504
1480.2778
1487.6921
1488.7796
1501.6921
2972.6824
2979.3133
2984.2961
2991.1071
2995.8535
2998.0843
3000.5464
3019.0369
3046.6789
3051.7249
3069.8797
3076.6981
3078.8459
3084.8491
3088.7640
3092.3082
3097.6579
3108.2903
3110.7747
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5449
0.7344
0.0258
2.6489
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.2133
-100.6309
-112.9229
5.0827
2.3322
2.1598
Report data
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