GENERAL INFO

Title: 000245822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2S
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: -895.557335902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5177 -3.5820 1.9152 4.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7838 -83.8362 -78.6804 -5.1109 2.5188 2.0479

JOB |

Energies

Energy Value Units
SCF Done: -895.557327642 Eh
Zero-point correction 0.147674 Eh
Thermal correction to Energy 0.158006 Eh
Thermal correction to Enthalpy 0.158950 Eh
Thermal correction to Gibbs Free Energy 0.111664 Eh
Sum of electronic and zero-point Energies -895.409654 Eh
Sum of electronic and thermal Energies -895.399322 Eh
Sum of electronic and thermal Enthalpies -895.398378 Eh
Sum of electronic and thermal Free Energies -895.445664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2178 -3.6127 2.0650 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5835 -85.5001 -78.6754 -2.4670 2.2219 2.6784

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