GENERAL INFO
Title:
/base-driven_skeletal_rearrangements_/anion35 35_anion_B_b
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275221
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C19H19O2S
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1282.32227450
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.6767
-0.4973
-2.3397
9.0004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.4325
-147.7199
-158.1558
0.6628
-4.3650
7.9886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1282.32227450
Eh
Zero-point correction
0.329006
Eh
Thermal correction to Energy
0.349945
Eh
Thermal correction to Enthalpy
0.350889
Eh
Thermal correction to Gibbs Free Energy
0.280147
Eh
Sum of electronic and zero-point Energies
-1281.993269
Eh
Sum of electronic and thermal Energies
-1281.972329
Eh
Sum of electronic and thermal Enthalpies
-1281.971385
Eh
Sum of electronic and thermal Free Energies
-1282.042127
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2140
38.1560
62.5965
72.6006
98.0789
108.4476
119.8505
137.4163
140.7899
192.9041
207.0516
215.6579
222.7032
226.8493
243.4872
255.8844
279.2063
283.5149
302.6235
344.7423
349.1434
362.4801
375.3689
385.7122
419.4614
431.3674
439.6842
462.5152
480.6007
499.6186
508.2123
550.0689
582.4952
597.6439
624.1038
627.8583
637.9353
665.1986
675.3887
712.7145
720.1917
723.9425
765.0718
800.1353
829.9658
848.4372
860.3288
916.9945
928.3843
941.7677
977.2361
996.0918
1001.6167
1003.9352
1011.3353
1022.6649
1029.2126
1032.5835
1034.1227
1035.1750
1047.8867
1056.0116
1098.9111
1115.9118
1129.0054
1154.2469
1155.7374
1181.7832
1186.9792
1212.1286
1247.4569
1260.1995
1284.1401
1299.6919
1316.3741
1367.0028
1373.8728
1375.2893
1386.9884
1391.7235
1398.0220
1429.5916
1437.3892
1438.9888
1439.7325
1443.2101
1443.5545
1449.2990
1452.4839
1476.3652
1508.5247
1543.6872
1555.4259
1594.7768
1652.6944
1667.0411
1699.3646
1821.1150
3042.5144
3047.1755
3060.1889
3062.6295
3122.9499
3129.5965
3148.5399
3156.8701
3158.1368
3166.1272
3170.9057
3174.3161
3188.4594
3192.5587
3196.0421
3203.2149
3211.4392
3220.4708
3225.4438
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.6767
-0.4973
-2.3396
9.0004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.4324
-147.7199
-158.1558
0.6628
-4.3650
7.9886
Report data
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