GENERAL INFO

Title: 000133295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1007.77687006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 0.1722 1.7020 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1662 -83.1732 -84.6928 3.7682 5.6860 0.5759

JOB |

Energies

Energy Value Units
SCF Done: -1007.77684816 Eh
Zero-point correction 0.145464 Eh
Thermal correction to Energy 0.158714 Eh
Thermal correction to Enthalpy 0.159658 Eh
Thermal correction to Gibbs Free Energy 0.105416 Eh
Sum of electronic and zero-point Energies -1007.631384 Eh
Sum of electronic and thermal Energies -1007.618135 Eh
Sum of electronic and thermal Enthalpies -1007.617190 Eh
Sum of electronic and thermal Free Energies -1007.671432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8988 0.0765 1.6905 2.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1357 -83.8942 -84.7185 1.8773 -5.3233 0.3775

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