GENERAL INFO
Title:
/N_sulfonylguanidine n1-ts2-mix
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29218
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C11H22F6N4O4S2
Calculation type:
Geometry optimization TS
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
REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2347.21505169
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.6576
3.4897
-2.5878
13.3825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.9188
-182.4985
-172.8238
-27.9287
-0.9879
-0.3442
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2347.21505169
Eh
Zero-point correction
0.369255
Eh
Thermal correction to Energy
0.399431
Eh
Thermal correction to Enthalpy
0.400375
Eh
Thermal correction to Gibbs Free Energy
0.307969
Eh
Sum of electronic and zero-point Energies
-2346.845796
Eh
Sum of electronic and thermal Energies
-2346.815620
Eh
Sum of electronic and thermal Enthalpies
-2346.814676
Eh
Sum of electronic and thermal Free Energies
-2346.907082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1252.7722
17.5492
33.3830
40.2329
47.7064
55.2541
58.4390
67.4017
72.7913
76.6339
85.9623
95.2550
110.1131
123.6640
132.7687
162.1989
165.9801
180.5971
205.8452
207.4923
212.1199
228.4592
241.2552
251.6034
261.1023
267.6214
284.7395
301.1795
310.6998
316.5562
320.3775
322.9974
334.8020
355.0965
361.1204
365.6430
366.9452
382.2314
401.8057
413.7802
418.8321
441.0967
455.0489
474.2497
480.2202
482.4955
491.8665
515.9077
518.4484
538.6989
555.5717
558.3656
564.3096
576.0713
584.7663
600.6624
605.2950
660.9582
685.2272
737.9644
763.6234
780.5952
793.5445
827.8553
863.9519
909.3856
939.0603
947.5965
952.5417
954.2446
965.7711
988.2965
989.3559
1011.7485
1064.2240
1068.9751
1074.5414
1077.1421
1103.9991
1133.3435
1147.2299
1189.2730
1198.0287
1209.7198
1230.7044
1234.5362
1241.3505
1241.8438
1251.5143
1261.8942
1273.8562
1275.9086
1279.2854
1302.4023
1329.8727
1390.0117
1417.7473
1435.3785
1436.1559
1436.8339
1439.4966
1459.9631
1460.6929
1465.0591
1491.9967
1492.6867
1502.3699
1505.7037
1511.8126
1514.0171
1516.3351
1523.8545
1530.8138
1534.7509
1538.8281
1549.5243
1558.9756
1561.5854
1653.9271
1730.8606
3070.0697
3073.8628
3075.9974
3083.6639
3090.4615
3093.6924
3142.5293
3145.2574
3148.3121
3156.4765
3160.2343
3161.6737
3162.9094
3165.1185
3184.8029
3192.4134
3199.5726
3212.4132
3583.1025
3612.6640
3647.1188
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.6576
3.4897
-2.5878
13.3825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.9189
-182.4985
-172.8239
-27.9287
-0.9879
-0.3442
Report data
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