GENERAL INFO
Title:
/N_sulfonylguanidine n1-i1add-mix
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29200
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C10H20F3N3O2S
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
REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1405.19630715
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5963
-0.5129
-1.9686
8.8338
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.1488
-115.7061
-120.6602
2.7216
-5.0201
3.9541
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1405.19630715
Eh
Zero-point correction
0.315296
Eh
Thermal correction to Energy
0.338520
Eh
Thermal correction to Enthalpy
0.339464
Eh
Thermal correction to Gibbs Free Energy
0.259495
Eh
Sum of electronic and zero-point Energies
-1404.881012
Eh
Sum of electronic and thermal Energies
-1404.857787
Eh
Sum of electronic and thermal Enthalpies
-1404.856843
Eh
Sum of electronic and thermal Free Energies
-1404.936812
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2183
23.6241
27.0031
34.1475
35.8984
43.6335
56.5485
71.5833
89.0294
122.0986
137.9597
162.5513
194.2113
199.5581
230.5764
246.7053
284.2736
294.2521
299.1623
299.7339
304.5594
325.0717
327.7235
339.0691
344.4894
354.8090
363.5902
393.8850
428.1055
432.7802
450.0940
457.8054
467.1599
481.1463
506.4759
510.6806
554.3440
558.5345
589.9898
608.7389
633.3269
749.0606
762.1395
768.5951
808.6687
872.3357
918.6392
939.7795
948.4631
950.1765
953.9539
957.0974
984.0487
988.8383
1067.1588
1070.4277
1072.5895
1074.4862
1143.9424
1169.7505
1210.5676
1218.5300
1234.6959
1236.1765
1241.7886
1275.3920
1282.5310
1287.4082
1289.6216
1388.3449
1422.9565
1426.5653
1434.1337
1434.8010
1454.0313
1456.7553
1458.7681
1499.3956
1501.9487
1504.2169
1505.3256
1505.9005
1512.0556
1521.3345
1522.8543
1525.1297
1528.5791
1536.3703
1545.1533
1645.6566
2210.6669
3063.2213
3065.1615
3065.8638
3068.1429
3071.7005
3074.5478
3140.9967
3142.8755
3145.8071
3147.6104
3147.8490
3149.9879
3152.0132
3153.9611
3155.0803
3156.3084
3157.8678
3160.3654
3225.0410
3635.4344
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5963
-0.5129
-1.9686
8.8338
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.1488
-115.7061
-120.6602
2.7216
-5.0201
3.9541
Report data
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