GENERAL INFO
Title:
000057466
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35923
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 N 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:
-918.298675374
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2336
2.8759
-1.4750
3.4595
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.8485
-79.1723
-96.2457
4.2646
4.3549
4.8142
JOB
|
Energies
Energy
Value
Units
SCF Done:
-918.298662324
Eh
Zero-point correction
0.239236
Eh
Thermal correction to Energy
0.253576
Eh
Thermal correction to Enthalpy
0.254520
Eh
Thermal correction to Gibbs Free Energy
0.196449
Eh
Sum of electronic and zero-point Energies
-918.059426
Eh
Sum of electronic and thermal Energies
-918.045086
Eh
Sum of electronic and thermal Enthalpies
-918.044142
Eh
Sum of electronic and thermal Free Energies
-918.102213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9059
47.6497
52.6936
68.3880
95.5934
156.9466
175.1080
187.1479
222.8302
232.3134
257.4542
284.6856
289.5587
409.4851
428.7228
438.2385
518.2428
539.3662
571.7362
587.1150
602.1155
629.4880
723.6845
750.9713
751.7138
767.5101
783.1426
794.8128
807.0940
856.7133
923.5588
936.1618
973.8952
975.2746
992.4773
1010.1493
1023.1038
1055.5562
1065.5797
1086.4248
1108.1618
1133.9959
1163.1064
1169.3933
1225.6260
1231.5210
1264.8945
1268.4768
1319.3838
1338.8456
1350.3748
1363.4754
1392.0042
1392.8058
1408.3257
1458.0868
1459.9960
1465.8822
1468.7618
1469.8189
1478.8124
1482.7459
1489.1650
1508.4418
1579.2445
1621.7866
2982.7567
2990.5480
3003.6699
3024.6251
3058.6600
3075.6799
3077.7637
3089.3134
3099.9377
3106.8403
3123.7274
3133.0563
3146.0608
3162.1669
3223.0744
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1638
-2.0361
1.7723
3.4596
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.8868
-82.8218
-96.2448
-5.6495
-4.6913
1.1968
Report data
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