GENERAL INFO

Title: 000078385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -932.639284647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 -2.6809 1.2855 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7034 -83.5514 -80.0525 5.4285 1.5753 -2.6181

JOB |

Energies

Energy Value Units
SCF Done: -932.639276139 Eh
Zero-point correction 0.143872 Eh
Thermal correction to Energy 0.155721 Eh
Thermal correction to Enthalpy 0.156665 Eh
Thermal correction to Gibbs Free Energy 0.103153 Eh
Sum of electronic and zero-point Energies -932.495404 Eh
Sum of electronic and thermal Energies -932.483555 Eh
Sum of electronic and thermal Enthalpies -932.482611 Eh
Sum of electronic and thermal Free Energies -932.536123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 2.7305 -1.2639 3.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4211 -82.5582 -79.8281 -5.9575 -1.7799 -2.9932

Report data Creative Commons License
This HTML file Creative Commons License