GENERAL INFO
Title:
/N_sulfonylguanidine cn-tbu-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29208
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C9H18N2
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:
-463.169725897
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1575
1.0073
2.6673
2.8555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.7163
-71.9647
-73.2492
-2.8347
1.3193
-0.3840
JOB
|
Energies
Energy
Value
Units
SCF Done:
-463.169725897
Eh
Zero-point correction
0.262115
Eh
Thermal correction to Energy
0.275761
Eh
Thermal correction to Enthalpy
0.276705
Eh
Thermal correction to Gibbs Free Energy
0.221618
Eh
Sum of electronic and zero-point Energies
-462.907611
Eh
Sum of electronic and thermal Energies
-462.893965
Eh
Sum of electronic and thermal Enthalpies
-462.893021
Eh
Sum of electronic and thermal Free Energies
-462.948108
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5440
25.7580
71.6696
121.0002
147.6122
231.7876
243.3621
285.1951
293.1831
302.7860
308.2672
311.6275
344.9213
356.1225
358.0656
391.1734
430.6728
449.4881
454.8682
469.7896
507.8587
611.8818
635.1272
752.5546
761.1920
875.0123
925.8207
947.0707
949.6379
952.8681
953.7462
982.6705
986.6777
1067.9291
1069.0117
1072.2188
1072.9442
1237.7694
1240.5794
1272.1931
1280.8939
1284.0326
1287.0528
1427.9201
1428.6896
1431.3313
1434.9744
1455.3536
1457.9342
1461.5501
1500.1706
1502.6036
1506.5517
1507.4853
1508.8452
1509.2925
1522.7361
1523.6258
1525.3547
1528.4321
1540.3593
1541.4961
2204.0633
3062.8109
3063.1971
3065.8940
3066.7926
3072.1760
3073.0269
3137.9286
3140.9392
3145.2355
3146.9918
3147.7385
3147.8911
3149.7289
3151.7064
3152.3523
3152.9380
3154.5394
3156.9045
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1575
1.0073
2.6673
2.8555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.7163
-71.9647
-73.2492
-2.8347
1.3193
-0.3840
Report data
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