GENERAL INFO
Title:
/N_sulfonylguanidine n4-i3-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29275
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
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:
-1631.34654563
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6572
3.8770
0.8488
5.3969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.3800
-142.9630
-146.6020
-8.4813
4.7680
-3.0231
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.34654563
Eh
Zero-point correction
0.310774
Eh
Thermal correction to Energy
0.334331
Eh
Thermal correction to Enthalpy
0.335275
Eh
Thermal correction to Gibbs Free Energy
0.254287
Eh
Sum of electronic and zero-point Energies
-1631.035772
Eh
Sum of electronic and thermal Energies
-1631.012215
Eh
Sum of electronic and thermal Enthalpies
-1631.011271
Eh
Sum of electronic and thermal Free Energies
-1631.092259
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2037
30.2635
31.6182
36.1716
44.1731
47.2258
59.6707
90.2247
94.7103
100.1082
107.1271
124.3771
143.9597
180.2084
193.5656
210.8500
254.5545
274.6386
295.8622
307.7908
328.0596
333.2602
351.6715
360.9454
388.5397
411.1281
423.9249
425.0429
459.0146
468.5346
483.0285
512.2340
525.4937
530.5834
553.2478
564.4608
569.3817
593.3177
627.1868
654.5853
659.1616
673.0368
720.3911
733.8600
739.3162
773.9851
794.5485
804.5601
837.0654
848.8438
854.8451
858.4926
868.7559
888.5797
934.1279
975.0218
977.2492
995.3742
997.9910
1014.1466
1024.4086
1027.1771
1044.1566
1049.2270
1081.1860
1081.5535
1136.0166
1152.9100
1162.0498
1218.4458
1222.1342
1228.2875
1229.7229
1239.6733
1251.2607
1254.1845
1268.8326
1280.1470
1328.3496
1347.8704
1352.2264
1360.4126
1382.1843
1419.6402
1443.1610
1444.2322
1455.9866
1460.4505
1464.6250
1507.5691
1509.9910
1512.2191
1518.3264
1528.4581
1569.5914
1581.9895
1647.1746
1666.2911
1694.0967
1701.1497
1748.8294
3065.2550
3068.3223
3130.0883
3135.4172
3152.7286
3154.9937
3205.6692
3207.5226
3207.8290
3207.9966
3223.8990
3223.9704
3226.9075
3240.0843
3586.1690
3623.5531
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6572
3.8770
0.8488
5.3969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.3800
-142.9630
-146.6020
-8.4813
4.7680
-3.0231
Report data
This HTML file