GENERAL INFO
Title:
000109543
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85271
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 N 2 O 4 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:
-1901.70435680
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.1887
3.3691
0.4150
13.6185
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.2134
-164.1723
-162.8510
4.2997
3.2939
-1.5167
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1901.70434604
Eh
Zero-point correction
0.328680
Eh
Thermal correction to Energy
0.354607
Eh
Thermal correction to Enthalpy
0.355551
Eh
Thermal correction to Gibbs Free Energy
0.269939
Eh
Sum of electronic and zero-point Energies
-1901.375666
Eh
Sum of electronic and thermal Energies
-1901.349739
Eh
Sum of electronic and thermal Enthalpies
-1901.348795
Eh
Sum of electronic and thermal Free Energies
-1901.434407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7610
25.6148
31.6255
37.8589
54.4136
58.7046
67.7589
71.2890
77.5826
110.6798
112.2583
121.2951
140.5066
155.2936
170.9249
173.5191
192.8126
219.8484
241.6592
258.2029
283.2822
290.5565
297.8079
304.3243
304.5163
345.1222
357.6001
362.1112
383.0188
388.7152
406.6377
430.0826
439.6710
462.3156
475.5899
489.9249
523.9919
526.2458
533.1214
561.2810
602.4831
621.0759
624.8514
629.8076
641.9430
663.5489
720.0553
726.2751
729.3557
741.4789
764.7833
792.2727
809.7575
821.4820
853.1517
863.2888
870.1809
896.7413
922.8543
933.8729
940.6970
956.9126
999.6693
1002.9061
1018.9259
1028.4893
1032.0521
1051.6027
1078.3882
1081.3029
1085.0851
1103.0996
1145.1861
1165.5481
1189.6955
1201.4815
1242.8341
1247.3025
1261.0921
1285.8893
1286.4176
1320.7488
1326.1299
1328.7712
1338.5186
1359.6331
1364.1421
1375.2410
1396.5863
1398.5588
1400.6868
1411.2794
1417.3869
1428.4764
1461.5595
1471.1985
1476.7772
1476.9808
1479.7648
1483.3326
1486.6186
1494.6097
1571.8174
1578.4955
1612.9175
1632.8013
1653.4544
1667.5674
2972.2114
2974.0604
2996.0818
3006.1014
3017.2420
3043.4424
3048.1813
3069.0879
3086.3431
3089.9255
3092.9349
3096.7188
3104.6892
3118.1241
3149.4922
3160.1231
3170.1467
3526.4779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.2951
2.8993
0.5558
13.6189
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.3025
-163.1525
-162.9707
0.8357
3.5290
-1.4276
Report data
This HTML file