GENERAL INFO
Title:
000065660
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38466
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 30 O 4 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:
-1667.83699718
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0442
2.0840
-0.8004
2.2328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-265.4776
-179.6055
-175.5850
9.8131
17.2051
-12.9827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1667.83709544
Eh
Zero-point correction
0.493717
Eh
Thermal correction to Energy
0.521937
Eh
Thermal correction to Enthalpy
0.522881
Eh
Thermal correction to Gibbs Free Energy
0.434268
Eh
Sum of electronic and zero-point Energies
-1667.343378
Eh
Sum of electronic and thermal Energies
-1667.315159
Eh
Sum of electronic and thermal Enthalpies
-1667.314215
Eh
Sum of electronic and thermal Free Energies
-1667.402827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9573
22.6119
34.6148
40.9795
45.7658
53.1391
56.6708
75.5392
104.4844
113.2434
121.8283
135.6332
142.9920
168.2832
173.4895
179.8095
197.3797
209.1183
220.3354
248.3986
256.4589
262.3187
299.6977
310.7146
318.3318
333.8572
337.4574
347.7313
363.7123
380.4657
396.4997
415.7803
429.5039
435.4781
447.0032
449.8832
457.7753
476.8357
502.2678
505.8072
507.7689
520.5479
532.7967
553.1815
556.1224
581.6884
594.7861
616.2818
618.1905
642.3281
667.1212
678.2813
692.0084
720.6571
739.8052
749.8480
784.7182
803.5054
811.1143
821.9056
841.6460
848.1196
861.8426
870.0033
873.2562
897.3004
912.9677
923.8066
930.5914
937.1216
941.0283
957.0236
964.0930
973.7933
976.8567
994.7579
995.6924
999.0406
1008.9347
1012.3806
1015.8608
1024.1921
1034.7943
1044.5781
1060.9663
1070.0409
1084.4255
1092.1788
1098.5349
1105.0438
1106.2359
1112.7215
1113.4904
1117.6473
1138.0972
1140.1750
1153.6119
1159.8015
1175.2233
1179.3017
1188.3581
1196.2291
1211.7043
1227.3898
1227.8697
1242.7151
1246.2764
1248.8753
1260.2712
1281.7314
1287.2955
1290.3519
1299.2175
1313.8645
1316.9625
1323.6131
1333.3565
1339.3689
1343.3959
1350.6042
1354.7405
1365.4628
1372.6374
1376.7131
1379.9409
1390.4274
1408.2205
1445.0396
1446.5323
1448.3156
1452.6884
1453.3470
1464.1530
1472.1179
1474.6584
1476.1062
1478.8800
1484.9782
1515.3774
1557.9315
1612.4800
1627.0842
1661.0135
1699.1375
2926.8088
2944.4529
2959.4892
2969.6446
2970.9258
2991.0748
2994.5701
2994.7561
2998.4251
3017.5616
3018.9840
3020.2075
3030.4167
3053.9304
3062.9974
3072.7848
3082.9010
3086.8945
3089.0235
3090.8838
3097.5922
3105.8190
3117.4656
3119.6916
3119.8815
3132.9869
3135.9485
3150.0177
3152.6098
3230.0267
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2673
2.1509
-0.5367
2.2329
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-265.0034
-176.2703
-179.6481
-5.1635
21.6633
-10.2032
Report data
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