GENERAL INFO
Title:
000109717
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85122
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 30 O 7 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:
-1702.88340539
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5847
1.4797
-0.5333
3.0256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-180.5239
-187.7585
-178.7962
-2.9771
-0.7343
16.5307
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1702.88339079
Eh
Zero-point correction
0.468937
Eh
Thermal correction to Energy
0.502006
Eh
Thermal correction to Enthalpy
0.502950
Eh
Thermal correction to Gibbs Free Energy
0.396537
Eh
Sum of electronic and zero-point Energies
-1702.414454
Eh
Sum of electronic and thermal Energies
-1702.381385
Eh
Sum of electronic and thermal Enthalpies
-1702.380441
Eh
Sum of electronic and thermal Free Energies
-1702.486854
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.0448
10.1518
18.9787
25.2023
27.3615
33.6749
38.4938
42.1831
54.4027
64.9827
70.8940
82.5799
93.9035
97.3676
100.2542
107.8027
118.9168
129.7805
136.2079
144.1197
154.9424
159.8598
174.7065
177.9620
187.9427
194.0296
206.6158
229.3381
242.2234
252.2847
264.8365
281.5194
290.8534
322.4445
327.3777
362.7861
371.0449
371.9182
384.0569
406.7203
417.3542
451.7833
461.4138
478.8544
510.4792
528.3075
564.7127
568.1307
600.6805
607.7290
667.8086
682.0010
719.6418
720.0485
721.1100
724.6308
734.6145
753.7667
774.7017
782.6885
796.1625
821.8257
835.3521
844.2135
860.6764
871.9318
886.5680
888.3578
928.1765
946.2964
970.0437
973.5326
985.8497
988.7539
990.4472
1006.5423
1018.4735
1026.7788
1033.1031
1048.1963
1056.2898
1059.6636
1068.5158
1079.0035
1079.5929
1080.1774
1082.4974
1097.0316
1121.0766
1124.7472
1145.2835
1160.5024
1182.2478
1199.5684
1204.8674
1222.0078
1231.7129
1236.0384
1246.3735
1260.1404
1266.7940
1271.8150
1276.7045
1280.5114
1284.3639
1290.3412
1293.4831
1295.9941
1298.4125
1312.4907
1322.6787
1342.3997
1353.4794
1355.8942
1357.3491
1362.9921
1368.4485
1380.9186
1390.1307
1393.6337
1449.7981
1459.1337
1459.5615
1462.5802
1463.2501
1464.6867
1466.6806
1470.2614
1471.5023
1476.8482
1477.0916
1481.9923
1486.2109
1488.8534
1571.0179
1597.9435
1619.0648
1646.8186
2947.5772
2948.3191
2949.6818
2950.2637
2952.5216
2957.1563
2962.4638
2967.6494
2969.0994
2971.4354
2977.3760
2981.3029
2984.3333
2989.3307
2997.2697
3006.2654
3007.2422
3017.4770
3024.6525
3032.2539
3040.7157
3051.6393
3067.8169
3070.3918
3078.2586
3160.4046
3175.6282
3177.8110
3481.3940
3532.7398
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6250
1.4158
0.5102
3.0257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-180.3716
-187.6801
-178.5348
3.0976
-1.0627
-16.3269
Report data
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