GENERAL INFO
Title:
/N_sulfonylguanidine n4-i1add-mix
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29264
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
REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.33000554
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3900
-5.6303
1.5163
7.2987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.8470
-169.7686
-149.3755
-9.9894
1.9846
-4.7645
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.33000554
Eh
Zero-point correction
0.307567
Eh
Thermal correction to Energy
0.332503
Eh
Thermal correction to Enthalpy
0.333447
Eh
Thermal correction to Gibbs Free Energy
0.248047
Eh
Sum of electronic and zero-point Energies
-1631.022439
Eh
Sum of electronic and thermal Energies
-1630.997503
Eh
Sum of electronic and thermal Enthalpies
-1630.996559
Eh
Sum of electronic and thermal Free Energies
-1631.081958
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2626
21.3388
29.5644
33.0815
39.1778
48.9890
53.9817
56.2008
75.5228
82.7456
88.0505
94.0791
111.1434
123.3079
164.5284
187.8289
194.8410
205.3048
252.4987
297.5514
321.5537
327.1425
336.0762
344.2450
353.5160
383.6582
425.2022
428.1060
428.8538
439.5194
447.4015
457.7290
481.5439
484.4871
518.1631
541.2377
555.4315
558.3521
587.6583
609.4617
619.1837
655.5201
662.4100
694.2653
721.9755
729.7886
742.9509
757.1206
771.9569
840.7223
846.4965
858.5820
860.5217
861.6758
869.9912
924.6977
980.8613
993.1281
1001.6699
1012.3954
1024.8384
1029.0533
1045.1044
1046.9599
1083.3981
1086.2580
1141.7996
1145.3767
1154.4366
1157.0897
1160.5659
1213.9224
1219.9423
1220.6636
1226.5867
1241.6375
1252.8694
1254.9970
1256.4789
1338.3209
1339.2540
1355.5230
1359.3320
1395.4800
1444.7361
1447.4691
1464.8202
1467.7906
1503.8321
1506.7966
1508.1321
1520.5602
1521.8291
1570.7591
1591.6946
1655.6519
1656.8055
1659.6753
1692.9735
1697.3271
2217.4446
3066.4526
3068.1986
3132.8673
3133.4526
3153.9400
3157.5042
3207.4090
3215.3394
3215.9253
3220.7104
3222.9053
3232.2824
3242.3924
3244.1967
3366.3569
3635.7975
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3900
-5.6303
1.5163
7.2987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.8470
-169.7686
-149.3755
-9.9894
1.9846
-4.7645
Report data
This HTML file