GENERAL INFO

Title: 000086405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2696.95105354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.9890 -0.0004 3.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3435 -121.7703 -135.2636 -0.0002 -0.0008 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2696.95105354 Eh
Zero-point correction 0.119839 Eh
Thermal correction to Energy 0.134536 Eh
Thermal correction to Enthalpy 0.135480 Eh
Thermal correction to Gibbs Free Energy 0.076614 Eh
Sum of electronic and zero-point Energies -2696.831215 Eh
Sum of electronic and thermal Energies -2696.816518 Eh
Sum of electronic and thermal Enthalpies -2696.815574 Eh
Sum of electronic and thermal Free Energies -2696.874440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9890 0.0004 3.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3435 -118.7329 -135.2636 -0.0001 -0.0008 0.0016

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