GENERAL INFO
Title:
W12-1c-m11freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/286267
Program:
Gaussian 09 AS64L-G09RevD.01
Author:
Ohanessian, Gilles
Formula:
H24O16S
Calculation type:
Geometry optimization Minimum
Method(s):
RM11
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-2 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1616.59701743
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3649
0.0234
0.3848
0.5308
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.2551
-195.8285
-163.0779
-0.6123
0.0482
0.6463
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1616.59701743
Eh
Zero-point correction
0.330118
Eh
Thermal correction to Energy
0.361444
Eh
Thermal correction to Enthalpy
0.362388
Eh
Thermal correction to Gibbs Free Energy
0.269075
Eh
Sum of electronic and zero-point Energies
-1616.266899
Eh
Sum of electronic and thermal Energies
-1616.235573
Eh
Sum of electronic and thermal Enthalpies
-1616.234629
Eh
Sum of electronic and thermal Free Energies
-1616.327943
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3230
45.0408
48.0487
50.1341
53.3841
63.5152
65.5774
66.2679
73.7809
76.0476
81.0488
82.6112
141.9298
146.8062
149.5576
153.1084
155.4277
167.9237
190.9243
196.6622
202.6806
203.8206
208.9027
211.6671
216.2019
221.8976
225.4261
230.5610
236.4739
241.6889
253.4026
256.8244
259.1399
263.4907
269.9032
273.0493
437.6455
438.5670
484.0712
490.6300
495.3874
512.7701
521.4676
527.3485
541.0815
546.1089
558.4993
563.9212
569.6611
582.5735
591.2879
603.8567
607.2602
620.1363
622.5020
636.4392
641.5618
672.7999
682.0317
718.0806
745.5764
764.2501
772.4142
775.5061
789.7508
803.4272
806.1611
816.4855
823.7103
833.6380
850.5248
872.6664
879.1008
909.6511
947.5557
994.6702
1011.6613
1013.0550
1039.1248
1139.1603
1148.0757
1638.8019
1644.9037
1649.3657
1663.5704
1668.6600
1675.3896
1685.7313
1691.2822
1693.8629
1700.0395
1703.5698
1711.9916
3406.2217
3428.2856
3490.6167
3503.2809
3531.7570
3545.0100
3581.0605
3589.2192
3595.7690
3609.9192
3617.6268
3620.1377
3624.2373
3628.7410
3634.9690
3650.2858
3661.0371
3666.0577
3671.6412
3679.4299
3688.4478
3698.9035
3708.6634
3723.5250
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3649
0.0234
0.3848
0.5308
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.2551
-195.8285
-163.0779
-0.6123
0.0482
0.6463
Report data
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