GENERAL INFO
Title:
000106862
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86312
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 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:
-1202.80184181
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3375
-0.4080
-0.7606
1.5918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5507
-119.8111
-118.1942
-4.7503
-1.2091
-14.3644
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1202.80167243
Eh
Zero-point correction
0.262233
Eh
Thermal correction to Energy
0.280505
Eh
Thermal correction to Enthalpy
0.281450
Eh
Thermal correction to Gibbs Free Energy
0.215547
Eh
Sum of electronic and zero-point Energies
-1202.539439
Eh
Sum of electronic and thermal Energies
-1202.521167
Eh
Sum of electronic and thermal Enthalpies
-1202.520223
Eh
Sum of electronic and thermal Free Energies
-1202.586126
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.0336
32.4850
35.4415
56.9333
71.7746
102.0853
113.0827
129.1811
147.4185
182.2676
194.6237
203.7529
230.1423
236.4842
257.1943
259.5196
283.7538
308.9820
314.3931
321.6971
377.6646
399.1130
459.9142
471.1306
505.6284
568.2526
584.1837
588.5459
592.3519
603.3256
616.4089
664.1139
700.1316
713.8012
730.7223
739.6879
796.3582
819.1908
841.6829
872.0566
877.9337
885.0647
904.1178
908.4026
931.6731
955.8789
992.6312
1009.6935
1035.8996
1049.0230
1055.9670
1079.1327
1095.5038
1109.0978
1133.4899
1137.0669
1147.4964
1195.4334
1219.7334
1230.8733
1237.3194
1250.2406
1257.4008
1263.3449
1364.9972
1366.3922
1382.9464
1388.1774
1424.8672
1436.8253
1444.6244
1452.3426
1458.7363
1462.6042
1464.8078
1473.4812
1479.3110
1581.2575
1610.6386
1662.9543
2981.8900
2992.7737
2998.0576
3009.1866
3036.4698
3070.9185
3090.3096
3093.6252
3096.8343
3111.5150
3118.0860
3120.4189
3123.1126
3218.9103
3234.0803
3268.0541
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2565
-0.7089
-0.6736
1.5921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.3146
-116.6823
-118.0862
-10.3862
-2.3784
-14.4218
Report data
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