GENERAL INFO

Title: 000079697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1565.46263601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.2158 -0.0001 4.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2703 -139.8512 -143.3630 -0.0008 -13.1528 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1565.46262832 Eh
Zero-point correction 0.272611 Eh
Thermal correction to Energy 0.290657 Eh
Thermal correction to Enthalpy 0.291601 Eh
Thermal correction to Gibbs Free Energy 0.223173 Eh
Sum of electronic and zero-point Energies -1565.190017 Eh
Sum of electronic and thermal Energies -1565.171971 Eh
Sum of electronic and thermal Enthalpies -1565.171027 Eh
Sum of electronic and thermal Free Energies -1565.239455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2158 0.0000 4.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0684 -136.7240 -143.5649 0.0001 -13.0039 0.0002

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