GENERAL INFO

Title: 000233279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8S2
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: -1067.07379780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 0.5640 1.5684 1.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3110 -62.0862 -74.1982 -1.9349 0.0870 1.7361

JOB |

Energies

Energy Value Units
SCF Done: -1067.07381696 Eh
Zero-point correction 0.126136 Eh
Thermal correction to Energy 0.136087 Eh
Thermal correction to Enthalpy 0.137031 Eh
Thermal correction to Gibbs Free Energy 0.087993 Eh
Sum of electronic and zero-point Energies -1066.947681 Eh
Sum of electronic and thermal Energies -1066.937730 Eh
Sum of electronic and thermal Enthalpies -1066.936786 Eh
Sum of electronic and thermal Free Energies -1066.985824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 0.9132 -1.3899 1.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4294 -61.5871 -74.0766 1.5349 0.9884 1.1891

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