GENERAL INFO

Title: 000083740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 4 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: -2865.35291526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8034 1.8056 -0.7543 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6524 -109.9804 -113.7947 4.4377 -2.6011 -1.4265

JOB |

Energies

Energy Value Units
SCF Done: -2865.35287670 Eh
Zero-point correction 0.056907 Eh
Thermal correction to Energy 0.070117 Eh
Thermal correction to Enthalpy 0.071061 Eh
Thermal correction to Gibbs Free Energy 0.015709 Eh
Sum of electronic and zero-point Energies -2865.295970 Eh
Sum of electronic and thermal Energies -2865.282760 Eh
Sum of electronic and thermal Enthalpies -2865.281816 Eh
Sum of electronic and thermal Free Energies -2865.337168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 2.3950 0.7971 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5484 -106.2225 -113.6458 -3.6727 -1.8460 2.5977

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