GENERAL INFO
Title:
000076818
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/48512
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 Cl 1 O 3 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:
-1734.94557277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3220
-2.1871
-3.1065
3.8128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.6521
-100.9790
-104.4617
6.4833
12.3454
-0.8009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1734.94555748
Eh
Zero-point correction
0.166865
Eh
Thermal correction to Energy
0.183085
Eh
Thermal correction to Enthalpy
0.184029
Eh
Thermal correction to Gibbs Free Energy
0.119568
Eh
Sum of electronic and zero-point Energies
-1734.778693
Eh
Sum of electronic and thermal Energies
-1734.762473
Eh
Sum of electronic and thermal Enthalpies
-1734.761529
Eh
Sum of electronic and thermal Free Energies
-1734.825989
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.3822
14.0512
25.7069
35.6199
73.7300
78.2431
100.6778
113.6368
140.7963
146.5907
179.3903
206.6034
221.5315
241.1538
301.2917
324.9200
335.5961
337.2207
360.1508
408.0985
460.4773
489.7992
506.7671
595.5330
618.2840
661.5045
697.2961
715.7310
823.1888
829.2041
952.2573
953.5854
957.7343
968.3802
990.0103
1042.9059
1064.7955
1070.3737
1100.3985
1108.6059
1112.7667
1123.4946
1126.8806
1180.9696
1283.7988
1359.3930
1380.3748
1422.8502
1429.8529
1452.9453
1453.0294
1454.4477
1466.4591
1471.7045
1571.4058
1575.0691
2989.2783
2995.0797
3094.3654
3099.6321
3133.3830
3133.7673
3160.4752
3161.6601
3178.2490
3182.0331
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0422
0.7917
-3.7293
3.8127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0028
-100.8103
-103.2320
-0.0584
-12.9320
-2.8289
Report data
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