GENERAL INFO
Title:
/N_sulfonylguanidine n4-i2-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29263
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C16H16F3N3O2S
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
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
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.29783098
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2259
-13.4279
3.2545
14.7719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1040
-169.5598
-155.3338
-8.3882
1.8733
12.2279
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.29783098
Eh
Zero-point correction
0.306953
Eh
Thermal correction to Energy
0.331593
Eh
Thermal correction to Enthalpy
0.332537
Eh
Thermal correction to Gibbs Free Energy
0.248228
Eh
Sum of electronic and zero-point Energies
-1630.990878
Eh
Sum of electronic and thermal Energies
-1630.966238
Eh
Sum of electronic and thermal Enthalpies
-1630.965294
Eh
Sum of electronic and thermal Free Energies
-1631.049603
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6481
23.1606
25.8343
29.2986
36.5389
47.8835
52.1929
70.8232
91.6886
100.5515
107.3703
111.1640
120.0012
153.2782
176.9519
193.7420
203.2221
212.8850
248.0805
299.6022
314.3001
326.9900
343.2858
348.1996
353.5000
375.4298
415.7298
426.1555
430.0733
445.5565
451.0837
455.5350
495.0213
513.0293
523.7426
527.8308
549.9988
553.6796
565.7073
593.0719
602.0647
651.9364
658.6037
714.4913
721.4436
730.8502
755.1488
773.1183
839.1802
852.1222
855.5345
864.6021
869.6914
878.1418
895.2964
968.2665
996.6653
1000.0690
1017.1380
1025.6981
1030.8289
1037.6051
1044.7721
1047.4602
1068.2866
1083.5111
1088.6134
1137.7666
1157.5324
1168.6133
1173.6034
1175.3956
1184.6584
1217.7538
1222.5779
1235.6878
1249.6861
1252.7540
1256.1126
1256.9835
1344.4981
1347.6023
1356.8398
1367.8311
1419.3341
1443.6448
1451.7075
1467.1927
1469.4907
1509.1619
1511.4631
1518.3431
1521.4279
1567.0826
1581.0535
1601.3306
1655.8365
1683.8926
1688.4156
1699.9460
2341.8362
2953.0922
3070.3206
3070.3781
3138.7291
3139.7116
3157.8737
3165.6315
3212.7759
3216.0562
3218.5242
3223.8428
3227.6787
3240.2648
3243.9004
3249.6586
3569.3754
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2259
-13.4279
3.2545
14.7719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1040
-169.5598
-155.3338
-8.3882
1.8733
12.2279
Report data
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