GENERAL INFO

Title: 000022547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1009.69095795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6628 3.6549 -0.0032 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0301 -96.7028 -88.2988 1.2687 0.0065 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1009.69091966 Eh
Zero-point correction 0.172018 Eh
Thermal correction to Energy 0.185715 Eh
Thermal correction to Enthalpy 0.186660 Eh
Thermal correction to Gibbs Free Energy 0.130095 Eh
Sum of electronic and zero-point Energies -1009.518901 Eh
Sum of electronic and thermal Energies -1009.505204 Eh
Sum of electronic and thermal Enthalpies -1009.504260 Eh
Sum of electronic and thermal Free Energies -1009.560825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8493 3.4571 -0.0032 5.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7292 -95.4301 -88.2988 -1.9986 0.0038 0.0322

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