GENERAL INFO

Title: 000074949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1291.60032150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 5.0847 -0.1433 5.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2847 -85.1184 -83.7373 0.0045 -8.4183 0.2374

JOB |

Energies

Energy Value Units
SCF Done: -1291.60032094 Eh
Zero-point correction 0.130324 Eh
Thermal correction to Energy 0.143275 Eh
Thermal correction to Enthalpy 0.144220 Eh
Thermal correction to Gibbs Free Energy 0.085966 Eh
Sum of electronic and zero-point Energies -1291.469997 Eh
Sum of electronic and thermal Energies -1291.457045 Eh
Sum of electronic and thermal Enthalpies -1291.456101 Eh
Sum of electronic and thermal Free Energies -1291.514355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 5.0864 0.0291 5.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4773 -84.9339 -82.5344 -0.1906 -10.0471 -0.1171

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