GENERAL INFO
Title:
000054194
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34952
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 19 N 3 O 7 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:
-2334.25357194
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.5053
-4.9766
-0.0911
13.4595
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.0299
-215.5776
-214.0650
17.2501
-12.7933
10.0257
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2334.25352959
Eh
Zero-point correction
0.372729
Eh
Thermal correction to Energy
0.406470
Eh
Thermal correction to Enthalpy
0.407414
Eh
Thermal correction to Gibbs Free Energy
0.303254
Eh
Sum of electronic and zero-point Energies
-2333.880800
Eh
Sum of electronic and thermal Energies
-2333.847059
Eh
Sum of electronic and thermal Enthalpies
-2333.846115
Eh
Sum of electronic and thermal Free Energies
-2333.950276
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.9029
17.2598
21.7344
23.5351
24.7571
37.5665
55.6628
64.6704
67.0643
86.3495
94.2373
97.1466
112.6317
115.3339
127.0679
146.0151
148.3345
157.7235
162.5495
170.7083
180.5826
189.4841
211.2887
220.8375
238.1607
243.9494
248.8662
260.9726
270.7507
280.8860
300.2648
305.1273
314.8448
328.7596
335.9524
339.0164
349.4281
363.1536
372.9587
394.2976
403.7819
406.6940
413.5592
435.1352
448.2530
481.0269
483.6698
485.0351
502.5838
519.8768
528.8552
546.8970
562.0174
570.0803
578.4267
590.6004
606.8648
612.6776
625.6673
633.3347
646.6334
665.5912
696.3720
752.4536
761.6542
776.3635
795.4521
803.4077
804.1001
809.5414
818.5373
837.5734
843.1781
844.9359
847.6960
859.1502
865.7387
872.9968
907.2621
915.9225
927.6894
957.8781
965.2975
968.3203
985.9317
1001.6506
1009.0099
1026.6051
1033.7801
1046.7782
1050.0382
1050.8303
1062.8273
1074.2196
1098.1501
1112.8020
1142.1574
1149.6524
1169.5157
1173.6245
1180.5081
1187.1896
1190.9962
1227.5582
1246.9180
1265.8818
1268.7079
1282.7674
1314.1028
1316.3062
1346.4327
1355.6114
1365.2252
1372.9387
1398.4951
1400.5424
1402.6608
1405.8785
1414.7284
1441.3943
1443.1328
1457.9294
1479.0387
1480.4766
1495.8472
1497.2729
1521.2956
1544.5578
1546.8245
1556.1307
1594.1860
1596.3004
1608.3917
1623.9961
2957.1010
2987.4096
2999.9873
3081.3062
3099.3309
3112.1619
3136.5697
3140.6025
3152.5855
3160.2075
3160.4769
3165.4479
3166.5035
3172.2795
3178.9272
3478.8312
3481.7104
3523.9479
3570.4185
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.1544
-5.7816
0.1270
13.4601
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.4068
-211.7716
-215.9509
20.8727
-14.0381
9.4096
Report data
This HTML file