GENERAL INFO

Title: 000186214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -2943.85990949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4101 0.0009 -0.0001 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0253 -125.9185 -121.7482 -0.0019 0.0006 -6.9379

JOB |

Energies

Energy Value Units
SCF Done: -2943.85985546 Eh
Zero-point correction 0.116087 Eh
Thermal correction to Energy 0.132708 Eh
Thermal correction to Enthalpy 0.133652 Eh
Thermal correction to Gibbs Free Energy 0.069399 Eh
Sum of electronic and zero-point Energies -2943.743768 Eh
Sum of electronic and thermal Energies -2943.727147 Eh
Sum of electronic and thermal Enthalpies -2943.726203 Eh
Sum of electronic and thermal Free Energies -2943.790456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4105 -0.0006 0.0003 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9795 -127.8247 -119.8418 0.0012 -0.0016 -6.0459

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