GENERAL INFO

Title: 000234110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O2S2
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: -2327.53752277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.6095 0.0007 0.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5975 -130.6051 -137.6618 0.0011 -4.0556 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -2327.53752458 Eh
Zero-point correction 0.165879 Eh
Thermal correction to Energy 0.183870 Eh
Thermal correction to Enthalpy 0.184814 Eh
Thermal correction to Gibbs Free Energy 0.116844 Eh
Sum of electronic and zero-point Energies -2327.371646 Eh
Sum of electronic and thermal Energies -2327.353655 Eh
Sum of electronic and thermal Enthalpies -2327.352711 Eh
Sum of electronic and thermal Free Energies -2327.420680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6097 0.0010 0.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4269 -130.4640 -139.8332 0.0012 0.8530 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License