GENERAL INFO

Title: 000137871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 3 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: -778.020092873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.5109 2.1030 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4676 -60.8012 -50.6498 -0.0019 -0.0044 -0.8261

JOB |

Energies

Energy Value Units
SCF Done: -778.020095258 Eh
Zero-point correction 0.076826 Eh
Thermal correction to Energy 0.083564 Eh
Thermal correction to Enthalpy 0.084508 Eh
Thermal correction to Gibbs Free Energy 0.045140 Eh
Sum of electronic and zero-point Energies -777.943270 Eh
Sum of electronic and thermal Energies -777.936532 Eh
Sum of electronic and thermal Enthalpies -777.935588 Eh
Sum of electronic and thermal Free Energies -777.974955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.3966 2.3327 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4678 -63.2599 -50.4533 -0.0028 0.0040 -0.2072

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