GENERAL INFO

Title: 000190704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114171
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: -3806.24481856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 2.3681 1.6238 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3641 -188.6343 -169.1359 -1.3916 -24.5168 -9.7161

JOB |

Energies

Energy Value Units
SCF Done: -3806.24480765 Eh
Zero-point correction 0.153880 Eh
Thermal correction to Energy 0.176796 Eh
Thermal correction to Enthalpy 0.177740 Eh
Thermal correction to Gibbs Free Energy 0.098206 Eh
Sum of electronic and zero-point Energies -3806.090928 Eh
Sum of electronic and thermal Energies -3806.068012 Eh
Sum of electronic and thermal Enthalpies -3806.067068 Eh
Sum of electronic and thermal Free Energies -3806.146602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 1.9418 2.1175 2.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9591 -182.6850 -175.1681 4.3147 -22.9355 -15.5894

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