GENERAL INFO
Title:
000081460
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49988
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 26 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:
-1246.89178879
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2101
1.4087
4.0051
4.7865
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.7004
-131.7526
-127.7280
5.2257
12.7585
1.4654
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1246.89176346
Eh
Zero-point correction
0.381567
Eh
Thermal correction to Energy
0.405082
Eh
Thermal correction to Enthalpy
0.406026
Eh
Thermal correction to Gibbs Free Energy
0.324525
Eh
Sum of electronic and zero-point Energies
-1246.510196
Eh
Sum of electronic and thermal Energies
-1246.486681
Eh
Sum of electronic and thermal Enthalpies
-1246.485737
Eh
Sum of electronic and thermal Free Energies
-1246.567238
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.9645
15.6532
24.7177
34.7632
38.1270
50.8972
54.3904
65.5157
68.5879
79.8053
88.3198
101.8622
108.0196
112.7956
141.6402
175.1641
181.1495
200.2490
217.8645
227.2036
228.7445
240.5621
262.5543
264.6583
301.9551
350.2837
376.2889
408.1806
411.5369
480.4576
486.5045
547.2878
564.4438
611.5715
623.7166
639.7358
649.8171
739.0339
742.7380
796.4102
797.8122
810.7752
815.7950
876.1713
890.4659
906.9665
910.5365
922.8547
928.5554
931.6510
933.2339
955.1611
967.1025
1038.6295
1041.8906
1047.0358
1054.9250
1081.2883
1082.4859
1118.8371
1124.6232
1125.5906
1125.9904
1146.3931
1147.7343
1176.7614
1192.9987
1204.5782
1212.2807
1213.5765
1220.6546
1266.3566
1270.2685
1273.1261
1278.6074
1286.6363
1288.1485
1290.1351
1298.1245
1332.4734
1342.1185
1344.7599
1352.3291
1374.2200
1375.0171
1389.6777
1391.1308
1430.0586
1431.8142
1442.5483
1450.5418
1464.6041
1468.7297
1470.9469
1473.9924
1475.1839
1477.2329
1479.6315
1479.7444
1489.4105
1491.3261
1640.9338
1643.4916
2966.2994
2971.0365
2972.3777
2974.5810
2975.5701
2986.2018
2986.2949
2989.7676
2999.6075
3004.0288
3009.7526
3013.8492
3027.0833
3034.3195
3042.3045
3045.2053
3068.2748
3069.7043
3070.5045
3075.0013
3075.9483
3076.9804
3077.7835
3078.7588
3106.0558
3111.3755
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0164
1.5953
4.0381
4.7871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.3139
-132.3243
-128.4103
3.4469
12.3423
0.5146
Report data
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