GENERAL INFO
Title:
000119472
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90206
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 30 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:
-1478.56804445
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7131
-1.0100
1.8684
2.2404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-231.4381
-163.1622
-163.6954
-14.3035
-28.8472
-5.1076
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1478.56792472
Eh
Zero-point correction
0.473040
Eh
Thermal correction to Energy
0.497297
Eh
Thermal correction to Enthalpy
0.498241
Eh
Thermal correction to Gibbs Free Energy
0.420990
Eh
Sum of electronic and zero-point Energies
-1478.094885
Eh
Sum of electronic and thermal Energies
-1478.070628
Eh
Sum of electronic and thermal Enthalpies
-1478.069684
Eh
Sum of electronic and thermal Free Energies
-1478.146935
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.1821
43.0312
54.2971
57.4731
69.4135
103.3284
122.7597
141.2489
146.1455
173.5580
180.4249
181.2699
193.5383
217.2730
224.1536
232.9307
241.0094
253.5932
261.4026
286.8848
302.8339
332.7826
337.3271
353.2809
363.0988
374.8966
389.6503
393.0186
407.9027
426.2812
438.2220
453.8387
487.2832
495.2622
506.2770
517.3556
526.0749
541.5998
566.4291
569.9522
610.3144
616.8591
642.1320
646.8619
676.4937
703.5146
719.6213
738.0734
771.9277
781.3908
795.6801
814.9774
829.2183
842.4866
852.2485
859.6511
878.4086
888.7500
904.8815
914.7255
934.3567
938.7681
946.5848
961.2944
968.3306
979.8885
989.4509
993.4053
1002.6786
1008.5299
1021.9690
1023.3572
1043.3694
1061.7318
1063.7301
1072.1070
1079.1546
1094.1330
1103.6640
1107.4314
1113.4815
1123.2191
1138.7765
1155.6169
1159.6723
1170.9740
1179.4723
1194.1322
1201.4720
1208.9470
1213.0948
1217.2162
1228.9451
1232.6901
1236.2367
1249.1330
1251.2164
1267.6178
1272.0256
1275.1961
1281.2178
1291.8001
1300.0699
1302.4565
1314.0298
1319.7898
1322.4091
1325.3018
1332.2557
1338.7677
1347.9891
1348.4168
1353.9013
1368.4967
1390.4467
1396.0646
1443.7584
1445.6858
1458.3842
1460.0890
1466.7740
1469.2029
1473.8249
1474.7418
1479.9351
1480.9821
1487.9684
1491.7262
1499.3073
1589.5346
1618.9334
1702.9791
2406.5763
2930.5175
2944.9968
2962.3240
2972.8369
2973.5751
2983.4322
2987.5688
2988.9965
2991.4037
2995.0338
3001.5546
3012.9110
3015.8432
3027.4703
3033.4682
3037.7342
3047.4875
3052.5979
3054.1924
3067.4263
3068.0645
3074.9953
3076.6698
3085.0566
3089.3309
3090.5821
3097.8325
3103.1584
3121.1788
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7158
0.5661
2.0461
2.2404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-232.4172
-164.7240
-161.1479
-19.0570
24.8457
4.0074
Report data
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