GENERAL INFO
Title:
000107376
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85081
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 10 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:
-1330.85717753
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7311
0.6276
-1.3008
1.6188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.5426
-84.6967
-88.0022
-14.8044
5.0818
2.1432
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1330.85721819
Eh
Zero-point correction
0.155311
Eh
Thermal correction to Energy
0.169907
Eh
Thermal correction to Enthalpy
0.170852
Eh
Thermal correction to Gibbs Free Energy
0.109989
Eh
Sum of electronic and zero-point Energies
-1330.701907
Eh
Sum of electronic and thermal Energies
-1330.687311
Eh
Sum of electronic and thermal Enthalpies
-1330.686367
Eh
Sum of electronic and thermal Free Energies
-1330.747229
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2544
21.8869
25.6466
49.2934
94.6442
119.8449
146.5680
185.1932
200.1499
233.0230
245.2332
260.8517
284.9335
314.1792
352.2479
408.3415
492.5385
551.1401
571.9951
604.5872
637.1424
653.8547
678.8539
720.5867
754.5938
756.6947
799.0170
852.0564
862.0659
918.2231
977.2538
1019.9159
1034.2517
1050.8179
1070.2362
1108.1127
1173.9869
1197.9453
1219.3917
1236.1840
1252.8467
1294.6457
1303.7606
1333.3382
1355.2250
1387.1479
1450.5383
1472.7202
1648.1602
1669.7554
2422.7087
2432.4235
2974.3041
2995.4599
3039.4737
3065.3136
3068.2598
3089.1114
3504.4775
3513.3239
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7308
0.4423
-1.3749
1.6187
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2870
-81.0455
-88.9038
-13.6304
6.4007
1.5967
Report data
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