GENERAL INFO
Title:
000059262
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37813
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 O 1 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:
-1059.39937257
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1613
-0.1005
0.0998
0.2146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.1151
-103.9755
-116.3944
3.4632
3.7736
-0.9746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1059.39935568
Eh
Zero-point correction
0.370228
Eh
Thermal correction to Energy
0.393383
Eh
Thermal correction to Enthalpy
0.394327
Eh
Thermal correction to Gibbs Free Energy
0.313333
Eh
Sum of electronic and zero-point Energies
-1059.029128
Eh
Sum of electronic and thermal Energies
-1059.005973
Eh
Sum of electronic and thermal Enthalpies
-1059.005029
Eh
Sum of electronic and thermal Free Energies
-1059.086022
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.5492
13.0962
22.3923
25.6486
50.4550
61.0159
74.4777
76.8614
99.9467
105.4750
140.9869
154.8047
164.1271
183.1160
206.0676
227.2259
233.6373
235.8429
245.1892
259.3323
268.7866
269.3472
281.7548
324.8370
355.8202
359.6109
370.7153
396.8076
405.1273
456.2182
512.1603
519.9640
528.9141
557.8693
582.7294
602.4720
711.6115
716.8164
728.9441
763.6787
784.6652
799.3781
846.6706
868.9499
902.7008
911.2492
923.2464
940.1976
947.1046
953.1086
968.2130
994.4636
1003.2107
1010.3842
1023.4993
1039.8919
1050.8664
1059.6122
1082.6233
1089.6287
1123.4498
1138.8905
1147.1121
1191.4613
1192.2250
1204.2505
1224.1451
1248.6761
1273.6119
1283.6806
1297.2879
1309.6627
1317.6197
1336.2967
1356.6987
1369.3725
1377.1723
1381.0819
1389.5169
1393.3317
1395.1503
1422.3314
1449.8025
1456.3970
1458.5015
1459.7790
1465.7585
1467.9136
1469.7413
1475.4293
1478.1595
1482.1269
1484.0985
1486.0396
1490.0812
1629.2410
2252.9866
2947.8837
2958.9017
2969.9109
2972.8757
2979.9510
2980.7341
2981.5570
2983.8101
3007.9508
3012.3952
3027.3126
3062.7627
3065.4948
3065.7261
3070.1712
3071.4119
3079.5903
3081.4774
3082.7872
3086.7170
3092.1856
3095.6260
3104.0177
3109.5204
3213.3811
3525.8683
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1642
0.0914
-0.1032
0.2144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.6230
-104.4620
-116.3213
-3.7776
-2.9645
-2.5566
Report data
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