GENERAL INFO
Title:
000104506
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87198
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 O 6 S 4
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:
-2667.14171189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2522
4.3317
0.1655
4.8850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.1727
-197.0347
-193.1338
9.8645
-13.4032
-4.7762
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2667.14152854
Eh
Zero-point correction
0.409303
Eh
Thermal correction to Energy
0.438177
Eh
Thermal correction to Enthalpy
0.439121
Eh
Thermal correction to Gibbs Free Energy
0.346455
Eh
Sum of electronic and zero-point Energies
-2666.732226
Eh
Sum of electronic and thermal Energies
-2666.703352
Eh
Sum of electronic and thermal Enthalpies
-2666.702407
Eh
Sum of electronic and thermal Free Energies
-2666.795073
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-23.1195
10.9803
17.6732
32.6415
36.7591
42.2796
54.8207
63.1150
69.3402
79.0758
82.2451
103.1279
121.4430
126.0570
133.7604
141.8865
156.3881
160.7731
168.3329
176.4277
201.7583
219.5788
225.4935
260.8966
268.8892
271.2154
281.3378
288.6689
318.3069
321.6292
324.8858
348.2088
373.4860
379.7090
402.0177
406.0809
429.2194
431.9075
445.8066
452.3987
467.1435
477.8131
482.8510
506.8313
512.7117
514.5392
567.8634
593.7234
630.2463
633.0530
766.6682
766.9470
788.0673
789.1734
849.4223
853.1484
866.4839
867.7043
868.0099
869.6600
886.2368
893.0112
928.4465
930.9666
932.3110
943.2173
951.4208
954.9935
956.5110
966.2874
985.2993
985.7500
1024.5066
1025.4146
1053.2167
1054.8639
1072.1835
1073.2570
1117.5857
1118.1195
1127.2351
1129.4803
1160.1361
1177.5358
1181.4977
1194.5700
1196.1154
1208.5322
1209.5267
1236.3555
1238.7454
1247.1982
1266.2773
1266.5286
1276.9445
1277.7461
1319.4612
1323.0050
1330.5753
1334.3452
1349.6780
1350.2146
1357.7208
1364.8373
1370.2088
1380.9385
1381.4279
1383.3695
1399.8707
1401.7763
1443.3724
1446.7100
1447.0362
1451.1585
1451.6785
1453.7825
1461.5563
1461.7275
1472.7966
1473.7868
1484.1592
1486.7504
1491.6763
1492.7175
2901.2156
2901.9052
2935.9381
2937.9603
2945.9347
2946.1786
2975.1826
2975.4681
2984.9649
2986.0354
3009.8066
3016.3697
3033.3454
3037.6254
3077.3970
3077.5677
3081.5093
3081.9671
3084.5810
3086.1059
3088.9317
3101.5810
3103.3014
3108.2627
3134.4115
3134.4739
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2832
3.2259
1.6357
4.8848
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.9877
-190.2482
-193.2566
-19.4597
-6.8183
5.9494
Report data
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