GENERAL INFO

Title: 000089805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1 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: -858.463592204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0654 3.4971 -0.0002 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0432 -71.3686 -80.7179 -12.1079 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -858.463592633 Eh
Zero-point correction 0.148291 Eh
Thermal correction to Energy 0.158746 Eh
Thermal correction to Enthalpy 0.159690 Eh
Thermal correction to Gibbs Free Energy 0.111634 Eh
Sum of electronic and zero-point Energies -858.315302 Eh
Sum of electronic and thermal Energies -858.304846 Eh
Sum of electronic and thermal Enthalpies -858.303902 Eh
Sum of electronic and thermal Free Energies -858.351959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 3.5154 0.0002 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9995 -70.5444 -80.7179 11.1964 -0.0005 0.0002

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