GENERAL INFO

Title: 000079366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 5 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: -1082.72885823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6232 8.6496 1.1753 8.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1808 -83.2365 -92.7630 -4.1597 6.5685 -3.2843

JOB |

Energies

Energy Value Units
SCF Done: -1082.72882610 Eh
Zero-point correction 0.148333 Eh
Thermal correction to Energy 0.163165 Eh
Thermal correction to Enthalpy 0.164110 Eh
Thermal correction to Gibbs Free Energy 0.106161 Eh
Sum of electronic and zero-point Energies -1082.580493 Eh
Sum of electronic and thermal Energies -1082.565661 Eh
Sum of electronic and thermal Enthalpies -1082.564716 Eh
Sum of electronic and thermal Free Energies -1082.622665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9940 8.7470 1.1548 8.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3153 -81.8138 -93.3394 -6.0114 6.4858 -2.7921

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