GENERAL INFO
Title:
/N_sulfonylguanidine n2-i1add-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29196
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:
-1259.92514626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4095
10.3948
-3.1534
10.9537
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.7676
-157.4066
-128.4724
1.0842
1.5584
-0.5196
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1259.92514626
Eh
Zero-point correction
0.365423
Eh
Thermal correction to Energy
0.387685
Eh
Thermal correction to Enthalpy
0.388629
Eh
Thermal correction to Gibbs Free Energy
0.313128
Eh
Sum of electronic and zero-point Energies
-1259.559724
Eh
Sum of electronic and thermal Energies
-1259.537461
Eh
Sum of electronic and thermal Enthalpies
-1259.536517
Eh
Sum of electronic and thermal Free Energies
-1259.612018
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.5795
27.0582
40.0595
50.0511
57.7268
62.2534
72.6888
82.1032
92.3249
102.5174
106.7422
118.8017
138.8759
172.7965
200.2547
220.8849
243.8477
267.9240
279.7851
290.5915
302.6472
321.5636
342.6019
353.6181
373.9384
376.7807
409.2465
421.5656
444.0285
459.3076
468.0085
471.9091
484.9525
488.1289
541.9122
554.0445
624.3377
651.7526
656.6647
660.7112
727.3896
789.7218
795.1580
832.6203
836.0982
848.6095
874.3526
926.1429
939.4577
950.1119
953.3476
970.6658
976.3102
977.5027
999.7280
1017.6704
1031.5601
1044.5182
1084.8218
1119.5269
1148.7440
1157.5848
1161.7087
1165.9365
1169.7495
1174.9976
1191.9376
1208.1223
1211.2589
1230.7903
1254.7049
1340.1176
1351.8090
1361.0781
1364.7641
1374.7362
1380.5557
1398.6609
1428.5335
1433.8523
1445.8426
1447.7711
1449.7309
1458.2278
1473.8060
1501.9534
1506.2083
1511.4038
1511.6043
1513.3119
1515.2614
1519.4101
1522.2957
1528.4548
1530.0178
1559.1137
1657.3898
1659.5720
1685.3212
2218.0312
3064.4843
3066.3781
3068.8481
3071.5684
3072.7693
3073.6522
3103.3964
3139.1388
3140.6499
3144.9741
3149.0343
3151.3664
3154.0212
3156.5624
3159.6298
3160.7050
3164.6504
3216.2359
3220.4099
3242.2062
3249.5011
3368.8405
3608.2275
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4095
10.3948
-3.1534
10.9537
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.7676
-157.4066
-128.4724
1.0842
1.5584
-0.5196
Report data
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