GENERAL INFO
Title:
000112610
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87992
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 1 O 3 S 2
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1541.94356560
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4088
-0.1776
2.9328
6.1553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.3720
-91.2443
-115.5164
0.6972
12.9681
-3.8121
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1541.94348857
Eh
Zero-point correction
0.262095
Eh
Thermal correction to Energy
0.281268
Eh
Thermal correction to Enthalpy
0.282212
Eh
Thermal correction to Gibbs Free Energy
0.214502
Eh
Sum of electronic and zero-point Energies
-1541.681394
Eh
Sum of electronic and thermal Energies
-1541.662220
Eh
Sum of electronic and thermal Enthalpies
-1541.661276
Eh
Sum of electronic and thermal Free Energies
-1541.728987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.1048
39.6354
60.8697
72.8403
90.1347
134.7724
147.2898
166.1146
169.9208
185.1219
197.7486
201.9894
229.1999
244.1895
252.2450
268.0409
306.7713
312.4780
323.6695
333.0179
379.4574
388.4037
407.0508
430.6947
440.2283
469.6529
472.7235
500.3165
509.9459
539.8808
576.7167
630.5763
658.9294
684.3300
730.5453
767.0861
769.1874
801.5786
832.4292
864.4141
901.3088
948.5149
955.1014
960.8256
980.1774
1006.0306
1013.5572
1023.0085
1025.5630
1028.0027
1035.3203
1055.6689
1091.1947
1107.0219
1128.8471
1143.6256
1169.2944
1184.0025
1206.9136
1238.7241
1275.2976
1285.0398
1293.0719
1311.5996
1359.0064
1395.5181
1402.2314
1405.1572
1415.7542
1433.0754
1444.4740
1450.1005
1455.2054
1458.6847
1469.7626
1474.1480
1486.1179
1512.3209
1591.8691
1595.8152
2939.6698
2991.8636
2997.7670
3030.5726
3034.9464
3050.7313
3072.1066
3087.0131
3097.7845
3110.8390
3115.0270
3159.6236
3167.6563
3177.2744
3189.6272
3490.6352
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3975
2.3231
2.1616
7.1412
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.9573
-90.0189
-118.4335
-1.2713
-10.6855
-3.5562
Report data
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