GENERAL INFO

Title: 000084234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 S 2
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: -1067.12385261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5281 -2.1768 1.2108 2.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9115 -64.3785 -70.5031 -5.1219 0.2030 2.4838

JOB |

Energies

Energy Value Units
SCF Done: -1067.12389736 Eh
Zero-point correction 0.128074 Eh
Thermal correction to Energy 0.137866 Eh
Thermal correction to Enthalpy 0.138810 Eh
Thermal correction to Gibbs Free Energy 0.090831 Eh
Sum of electronic and zero-point Energies -1066.995823 Eh
Sum of electronic and thermal Energies -1066.986032 Eh
Sum of electronic and thermal Enthalpies -1066.985087 Eh
Sum of electronic and thermal Free Energies -1067.033066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7530 1.9984 -1.2134 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9221 -63.0710 -70.2193 3.8012 0.4153 2.0622

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