GENERAL INFO
Title:
000108984
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85636
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 26 O 4 S 2
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:
-1644.85464277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0042
-2.1752
2.1752
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.3889
-155.6047
-135.1803
-0.2108
0.0360
-0.1224
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1644.85466394
Eh
Zero-point correction
0.377432
Eh
Thermal correction to Energy
0.402421
Eh
Thermal correction to Enthalpy
0.403365
Eh
Thermal correction to Gibbs Free Energy
0.314169
Eh
Sum of electronic and zero-point Energies
-1644.477232
Eh
Sum of electronic and thermal Energies
-1644.452243
Eh
Sum of electronic and thermal Enthalpies
-1644.451298
Eh
Sum of electronic and thermal Free Energies
-1644.540495
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-46.1069
-42.8710
11.1775
17.2352
17.8860
25.7690
33.0913
37.5978
42.4417
47.4850
58.5553
64.1977
74.2396
97.8972
107.6342
118.8796
129.1234
143.9826
150.9941
170.5663
173.2887
178.5044
214.7143
263.3771
269.9822
279.9712
300.5023
358.1343
404.1731
421.5595
445.2889
462.9931
507.3965
546.5681
547.1680
621.2561
621.3170
678.6249
684.2263
723.1698
725.0022
742.2588
758.4999
758.9494
787.8097
845.9645
849.5755
851.7376
917.7142
918.7281
920.7527
955.9539
956.1577
994.4706
998.0926
998.1280
1003.0045
1009.4391
1047.8870
1063.7944
1072.3430
1073.0016
1079.9711
1085.9050
1095.8159
1105.4619
1114.4890
1120.1423
1128.8374
1182.2554
1182.3632
1199.1238
1212.5762
1221.9887
1222.0447
1233.9364
1251.6090
1266.5950
1282.9914
1285.5443
1287.4927
1293.7300
1294.2462
1298.9605
1299.1077
1318.4096
1344.1337
1357.1840
1361.2819
1361.6918
1369.9702
1370.7143
1436.4910
1436.5207
1438.7385
1438.7624
1459.9441
1459.9720
1461.9012
1463.4845
1466.0774
1472.7468
1481.5254
1487.9256
1645.3880
1645.5190
2434.8973
2435.2239
2950.8897
2952.9015
2955.1408
2964.4983
2984.5485
2984.7332
2986.5384
2992.9431
2994.6200
2994.8871
2999.4487
2999.4525
3009.7227
3027.4398
3031.5082
3037.3677
3045.3693
3045.4407
3061.0888
3062.4287
3078.0379
3078.0731
3121.1220
3121.1754
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
0.0067
-2.1752
2.1752
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.5769
-155.4157
-134.7532
-4.0397
-0.0494
0.0238
Report data
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