GENERAL INFO
Title:
1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/26091
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C23H22N2O4S2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2096.40853780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9445
-8.5635
-6.1220
10.9308
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6739
-213.6217
-313.2528
-82.6023
-63.5707
-64.3944
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2096.40853780
Eh
Zero-point correction
0.412674
Eh
Thermal correction to Energy
0.440872
Eh
Thermal correction to Enthalpy
0.441816
Eh
Thermal correction to Gibbs Free Energy
0.351514
Eh
Sum of electronic and zero-point Energies
-2095.995864
Eh
Sum of electronic and thermal Energies
-2095.967666
Eh
Sum of electronic and thermal Enthalpies
-2095.966721
Eh
Sum of electronic and thermal Free Energies
-2096.057023
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4263
18.5545
37.0383
41.1228
44.7085
48.6681
54.5791
74.0285
79.1400
86.9367
91.8632
115.6477
125.4408
142.3479
161.6168
170.9095
172.7672
179.7284
209.9563
220.9571
238.6437
274.0483
276.0912
290.7414
300.2420
324.9549
338.7404
352.1008
362.4208
376.9921
390.6573
414.3728
417.8118
419.0473
429.3651
459.7962
473.6990
497.1007
511.2487
523.3056
537.5769
543.0896
561.0320
583.6783
594.7306
627.2063
634.7619
644.8412
645.3724
658.0858
682.7295
703.7298
713.5749
716.8508
718.9164
766.3567
780.5090
817.7600
820.0396
831.1498
832.6002
854.3101
856.7522
869.1737
880.6449
934.3022
945.7186
975.9176
977.4444
982.9657
983.8248
984.5649
1003.4467
1011.2186
1015.8611
1026.5340
1027.5662
1031.8583
1033.6499
1044.4745
1055.6357
1071.6415
1077.0324
1079.2520
1084.0893
1095.6991
1115.6130
1136.2250
1139.9475
1145.3149
1155.1120
1161.2855
1195.5732
1215.6664
1218.6188
1222.3179
1227.6090
1239.5410
1241.1275
1242.3624
1251.8601
1283.7583
1325.4080
1332.1627
1335.0659
1344.6007
1349.8450
1355.6474
1359.8450
1368.7605
1415.8897
1433.8480
1438.9051
1444.4609
1447.3607
1463.5304
1495.3251
1500.6683
1501.4682
1504.1281
1508.1591
1540.7399
1541.3385
1546.8598
1626.0158
1627.6593
1644.0133
1650.2251
1651.4097
1663.8791
1697.5408
3047.2616
3048.7547
3102.2105
3108.5561
3109.6662
3127.5752
3133.8847
3135.7531
3185.4425
3190.9594
3192.1760
3197.0027
3199.8533
3200.4669
3200.9598
3207.7551
3216.5317
3216.6847
3227.0780
3228.4071
3229.5421
3247.7467
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9445
-8.5635
-6.1220
10.9308
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6740
-213.6218
-313.2529
-82.6025
-63.5708
-64.3946
Report data
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