GENERAL INFO

Title: 000079217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 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: -1624.75120467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 -0.5076 0.0004 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6290 -79.3541 -88.0785 0.2641 0.0000 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1624.75120911 Eh
Zero-point correction 0.093181 Eh
Thermal correction to Energy 0.102518 Eh
Thermal correction to Enthalpy 0.103462 Eh
Thermal correction to Gibbs Free Energy 0.057526 Eh
Sum of electronic and zero-point Energies -1624.658028 Eh
Sum of electronic and thermal Energies -1624.648691 Eh
Sum of electronic and thermal Enthalpies -1624.647747 Eh
Sum of electronic and thermal Free Energies -1624.693683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5945 -0.4211 0.0001 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5702 -79.3500 -88.0786 0.0815 -0.0001 0.0008

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