GENERAL INFO
Title:
000110240
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89068
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 20 O 3 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1244.10574202
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.1623
1.2473
-1.3454
6.4296
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.2268
-119.8750
-133.2841
-4.0594
11.1688
1.6162
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1244.10572803
Eh
Zero-point correction
0.320429
Eh
Thermal correction to Energy
0.342120
Eh
Thermal correction to Enthalpy
0.343064
Eh
Thermal correction to Gibbs Free Energy
0.268763
Eh
Sum of electronic and zero-point Energies
-1243.785299
Eh
Sum of electronic and thermal Energies
-1243.763608
Eh
Sum of electronic and thermal Enthalpies
-1243.762664
Eh
Sum of electronic and thermal Free Energies
-1243.836965
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8875
24.4204
36.6291
57.2887
85.4828
89.8522
100.5231
128.6644
155.3023
162.8124
179.7042
190.2045
201.7533
213.2459
221.1349
231.6952
243.3715
266.6696
272.9119
284.5600
294.8858
324.6306
336.6289
351.5922
360.2207
402.3962
411.0426
444.8970
456.8669
469.0770
529.8705
549.5022
561.8082
594.5995
617.0935
635.9829
639.8652
669.6200
734.7368
781.2472
828.8434
843.2628
844.2764
854.2439
883.7989
896.6566
918.3138
919.0879
925.1161
943.2932
945.8677
956.7199
957.9023
965.9581
973.2979
1005.7646
1047.7395
1049.2223
1067.3284
1102.6372
1111.9607
1112.2794
1142.5677
1158.0337
1177.7353
1195.5842
1236.2244
1248.0105
1273.6907
1298.5292
1307.6702
1308.0173
1330.8492
1356.9767
1379.4748
1382.6553
1397.5055
1401.8222
1414.7046
1419.6492
1430.3511
1435.3230
1465.8720
1468.3999
1468.6025
1469.8246
1480.0555
1481.4093
1484.9302
1488.1481
1508.8556
1583.4539
1597.9366
1625.8623
2976.4414
2977.7510
2978.7961
2980.0662
2984.3908
3022.9369
3069.1554
3071.4956
3076.0147
3079.0087
3079.5795
3079.9707
3083.6716
3084.9353
3119.4025
3123.4809
3147.3924
3157.3358
3176.2453
3479.9510
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1916
1.0091
1.4075
6.4292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.9362
-119.4990
-133.5801
2.9321
11.1111
-1.2742
Report data
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