GENERAL INFO

Title: 000119383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 2 S 1
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: -3806.24740482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9327 0.2220 -1.4169 2.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4597 -176.9681 -170.3048 0.3867 -20.8786 -10.5544

JOB |

Energies

Energy Value Units
SCF Done: -3806.24738769 Eh
Zero-point correction 0.153793 Eh
Thermal correction to Energy 0.176754 Eh
Thermal correction to Enthalpy 0.177698 Eh
Thermal correction to Gibbs Free Energy 0.098268 Eh
Sum of electronic and zero-point Energies -3806.093595 Eh
Sum of electronic and thermal Energies -3806.070634 Eh
Sum of electronic and thermal Enthalpies -3806.069690 Eh
Sum of electronic and thermal Free Energies -3806.149120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9776 -0.1837 1.3592 2.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3337 -176.6422 -169.8741 0.4682 20.2378 -11.3185

Report data Creative Commons License
This HTML file Creative Commons License