GENERAL INFO

Title: 000077421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -4014.85072161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 0.3795 -0.2279 0.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9239 -175.0459 -170.0928 -0.6901 -0.9510 -2.2178

JOB |

Energies

Energy Value Units
SCF Done: -4014.85069471 Eh
Zero-point correction 0.121711 Eh
Thermal correction to Energy 0.142357 Eh
Thermal correction to Enthalpy 0.143301 Eh
Thermal correction to Gibbs Free Energy 0.066328 Eh
Sum of electronic and zero-point Energies -4014.728984 Eh
Sum of electronic and thermal Energies -4014.708337 Eh
Sum of electronic and thermal Enthalpies -4014.707393 Eh
Sum of electronic and thermal Free Energies -4014.784367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.3707 0.2444 0.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9043 -175.1598 -170.0144 0.8003 1.1156 -1.9828

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