GENERAL INFO
Title:
000060030
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37403
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 N 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1696.83167319
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2260
3.2122
1.6634
6.3558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.4092
-140.7124
-162.5645
12.0433
8.1312
1.0915
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1696.83166726
Eh
Zero-point correction
0.380549
Eh
Thermal correction to Energy
0.404875
Eh
Thermal correction to Enthalpy
0.405819
Eh
Thermal correction to Gibbs Free Energy
0.323416
Eh
Sum of electronic and zero-point Energies
-1696.451119
Eh
Sum of electronic and thermal Energies
-1696.426792
Eh
Sum of electronic and thermal Enthalpies
-1696.425848
Eh
Sum of electronic and thermal Free Energies
-1696.508251
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.6976
25.4766
34.5760
40.3340
44.8677
51.2515
63.1380
75.4488
82.2294
85.6157
117.8182
129.5721
137.3789
158.7787
172.6459
214.1802
215.3648
250.9660
254.9602
289.8790
294.2172
300.9977
343.3620
361.8347
377.0933
407.4084
409.9819
418.3787
426.5028
470.1130
484.9274
501.2171
518.1043
534.2208
563.4170
583.7522
585.7612
612.9146
615.6157
681.9787
697.4987
698.2364
714.0123
743.1768
749.6953
764.4333
770.4468
773.3363
781.7541
813.5902
828.0488
836.6010
848.4026
887.7195
900.6053
909.1904
918.9135
952.4846
960.6665
964.5951
973.1516
981.4047
983.7627
983.9857
1000.5798
1009.2452
1022.1274
1025.6973
1068.0767
1075.1803
1076.9744
1084.8724
1095.2557
1147.2650
1166.2245
1166.8235
1170.2644
1173.8163
1184.4118
1190.2467
1194.2703
1252.8817
1261.5131
1268.0140
1291.5831
1303.6584
1319.7938
1340.0342
1340.9540
1351.1098
1367.7403
1385.2364
1389.0399
1392.4555
1416.3937
1429.0317
1436.6164
1437.8175
1464.4536
1468.2791
1471.4144
1472.9216
1481.2484
1484.5892
1488.2936
1504.0909
1551.7523
1571.6893
1599.3670
1608.5509
1615.7679
1637.1698
2989.4070
2990.9891
2998.4312
3007.8704
3011.5011
3062.0809
3072.6743
3088.3797
3089.6653
3103.2437
3104.5849
3114.4966
3117.2822
3120.5282
3126.7080
3127.7782
3138.6008
3140.5890
3152.0178
3161.4939
3165.3136
3188.1885
3323.2502
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5540
-2.5549
-1.7375
6.3555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.6525
-149.5703
-161.7705
3.8622
10.7862
2.1591
Report data
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