GENERAL INFO

Title: 000246432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2O4S2
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: -2246.89107899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6020 -0.2110 0.2083 8.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4409 -122.0668 -117.3504 0.5061 -0.2831 0.3775

JOB |

Energies

Energy Value Units
SCF Done: -2246.89110213 Eh
Zero-point correction 0.093833 Eh
Thermal correction to Energy 0.109234 Eh
Thermal correction to Enthalpy 0.110179 Eh
Thermal correction to Gibbs Free Energy 0.049477 Eh
Sum of electronic and zero-point Energies -2246.797269 Eh
Sum of electronic and thermal Energies -2246.781868 Eh
Sum of electronic and thermal Enthalpies -2246.780923 Eh
Sum of electronic and thermal Free Energies -2246.841625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 8.6071 -0.0147 8.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7304 -95.4852 -117.7067 0.0433 1.2956 -0.0166

Report data Creative Commons License
This HTML file Creative Commons License