GENERAL INFO

Title: 000095850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 2 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: -2327.49984883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 -0.6505 2.4846 2.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5485 -122.3895 -144.0017 -1.0212 -3.0100 1.5800

JOB |

Energies

Energy Value Units
SCF Done: -2327.49983710 Eh
Zero-point correction 0.166193 Eh
Thermal correction to Energy 0.183297 Eh
Thermal correction to Enthalpy 0.184241 Eh
Thermal correction to Gibbs Free Energy 0.118090 Eh
Sum of electronic and zero-point Energies -2327.333644 Eh
Sum of electronic and thermal Energies -2327.316540 Eh
Sum of electronic and thermal Enthalpies -2327.315596 Eh
Sum of electronic and thermal Free Energies -2327.381747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 -0.8176 2.4087 2.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6690 -122.6932 -143.6519 -0.7617 -3.4119 3.0460

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