GENERAL INFO
Title:
000054268
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34877
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 Cl 1 N 1 O 3 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:
-1450.90810890
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2427
-3.9909
-1.2164
4.1792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3601
-88.3734
-102.5745
-3.7219
-14.9261
8.6678
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1450.90812538
Eh
Zero-point correction
0.217260
Eh
Thermal correction to Energy
0.234955
Eh
Thermal correction to Enthalpy
0.235899
Eh
Thermal correction to Gibbs Free Energy
0.166936
Eh
Sum of electronic and zero-point Energies
-1450.690865
Eh
Sum of electronic and thermal Energies
-1450.673170
Eh
Sum of electronic and thermal Enthalpies
-1450.672226
Eh
Sum of electronic and thermal Free Energies
-1450.741189
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2045
22.9383
41.3065
52.0677
57.1361
72.5122
75.1686
87.7137
95.4848
110.0066
153.6882
164.3299
193.1605
217.7019
244.7926
275.4168
310.6055
346.9192
392.9004
453.9244
502.9415
570.7241
590.2883
601.7637
618.2127
636.9442
641.1128
666.2902
759.0460
820.3477
871.3407
916.0346
923.6532
943.5041
953.4890
993.5520
1017.8726
1044.2649
1050.7367
1114.5895
1119.2580
1125.0802
1151.8425
1165.7399
1175.7631
1185.6437
1237.5115
1250.4298
1286.3359
1301.5063
1322.0028
1329.7879
1389.4516
1423.7100
1432.3805
1442.0233
1442.8558
1450.8629
1453.6464
1462.6932
1464.0725
1486.1250
1602.8625
1638.4557
2991.0441
2996.2334
2999.5605
3010.3514
3029.7195
3051.3023
3082.0436
3097.9711
3106.6131
3110.5805
3115.5918
3135.2281
3156.9427
3523.2712
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0812
4.0196
1.1411
4.1792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.6725
-87.3288
-101.8290
0.7818
13.6877
9.8778
Report data
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