GENERAL INFO
Title:
/N_sulfonylguanidine n2-i2-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29212
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C14H23N3O2S
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:
-1259.88424214
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5352
14.4939
-3.0981
15.0366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9560
-154.6453
-122.8539
6.3910
8.4940
7.6219
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1259.88424214
Eh
Zero-point correction
0.364251
Eh
Thermal correction to Energy
0.387286
Eh
Thermal correction to Enthalpy
0.388230
Eh
Thermal correction to Gibbs Free Energy
0.310814
Eh
Sum of electronic and zero-point Energies
-1259.519991
Eh
Sum of electronic and thermal Energies
-1259.496956
Eh
Sum of electronic and thermal Enthalpies
-1259.496012
Eh
Sum of electronic and thermal Free Energies
-1259.573428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9394
35.5191
56.9405
60.9616
62.9949
66.0790
76.4532
79.6338
92.2021
92.8633
109.7341
143.0293
149.0480
174.4810
188.4667
219.6164
240.7402
264.9351
278.2574
285.3847
314.6955
317.7558
333.5027
349.8205
379.7334
388.1995
397.0774
422.4009
436.0530
444.2415
472.4409
491.3823
513.4909
530.4794
547.7734
556.6865
564.9738
619.4980
653.7885
660.1531
731.5795
759.1447
821.5164
825.0085
847.7675
875.8672
898.6066
934.5725
955.2432
967.9536
972.0309
981.8342
983.7483
984.1290
993.9232
1013.7395
1017.8429
1042.2267
1050.1662
1082.0508
1136.0990
1142.6653
1145.6059
1155.8435
1160.3378
1169.4327
1187.0304
1195.0771
1211.1256
1220.0143
1227.0833
1253.2506
1341.2089
1345.4385
1354.5651
1376.9726
1389.1032
1394.8140
1405.2788
1438.9386
1440.9222
1443.7868
1452.3954
1453.0525
1459.2444
1506.0851
1506.6205
1509.6483
1512.0218
1514.0011
1514.3766
1516.6249
1528.0295
1533.8184
1534.5713
1560.6503
1576.3755
1655.8453
1687.4027
2323.3356
2869.6414
3070.4374
3072.7836
3077.4257
3080.5687
3083.6503
3125.0766
3128.2742
3136.3172
3150.9947
3159.3374
3162.7330
3163.3450
3163.4370
3166.0881
3170.1036
3170.8026
3180.7062
3209.4241
3210.7478
3236.1484
3237.4200
3549.1021
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5352
14.4939
-3.0981
15.0366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9560
-154.6453
-122.8539
6.3910
8.4940
7.6219
Report data
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