GENERAL INFO
Title:
000143589
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87268
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 23 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:
-961.118606083
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1606
0.1192
0.5871
5.1952
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.1388
-98.0832
-100.5690
-2.0420
2.3572
0.2969
JOB
|
Energies
Energy
Value
Units
SCF Done:
-961.118509555
Eh
Zero-point correction
0.336753
Eh
Thermal correction to Energy
0.352489
Eh
Thermal correction to Enthalpy
0.353433
Eh
Thermal correction to Gibbs Free Energy
0.292675
Eh
Sum of electronic and zero-point Energies
-960.781756
Eh
Sum of electronic and thermal Energies
-960.766021
Eh
Sum of electronic and thermal Enthalpies
-960.765076
Eh
Sum of electronic and thermal Free Energies
-960.825834
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.2540
13.6080
41.5387
67.1330
119.8478
127.9949
151.0299
184.5447
197.4470
215.2880
236.2351
254.4452
278.5609
282.8496
331.0766
336.1399
382.5177
389.2612
394.1114
416.1756
437.4920
470.5385
487.0927
512.0026
636.2202
694.4927
713.0523
745.8425
772.0319
779.2701
793.4210
820.2047
852.8088
881.2892
908.5738
924.5151
955.3906
962.8997
991.0238
1015.8123
1031.3626
1037.4742
1056.8586
1071.4219
1084.8090
1101.8860
1110.7705
1117.2063
1124.3293
1135.9460
1159.9017
1173.0543
1190.3280
1219.8396
1237.0200
1245.5913
1264.0942
1278.2233
1280.1029
1289.8191
1294.1583
1303.0377
1315.9489
1318.3843
1332.6075
1339.9442
1341.3809
1346.5272
1349.9125
1355.4240
1356.3735
1360.2730
1361.4594
1452.5511
1459.3713
1463.5928
1464.8076
1467.9160
1468.7516
1475.6350
1478.6114
1485.3131
1485.5492
1493.2049
2200.0760
2956.7718
2961.7920
2964.4860
2965.5680
2968.7155
2972.3704
2976.8478
2980.3574
2981.7177
2985.5166
2993.5367
2995.4276
3005.0811
3009.7772
3015.9990
3018.5535
3024.6539
3029.7313
3030.6893
3042.4998
3052.1711
3055.7821
3074.9499
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1306
-0.3749
0.7260
5.1953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.7001
-97.9652
-100.7475
-0.6161
-2.9848
-0.2182
Report data
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