GENERAL INFO

Title: 000185817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2698.10921156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3758 -1.1434 0.8001 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9520 -138.2094 -127.3845 7.0300 -1.5474 1.9291

JOB |

Energies

Energy Value Units
SCF Done: -2698.10916024 Eh
Zero-point correction 0.140152 Eh
Thermal correction to Energy 0.156371 Eh
Thermal correction to Enthalpy 0.157315 Eh
Thermal correction to Gibbs Free Energy 0.092504 Eh
Sum of electronic and zero-point Energies -2697.969008 Eh
Sum of electronic and thermal Energies -2697.952789 Eh
Sum of electronic and thermal Enthalpies -2697.951845 Eh
Sum of electronic and thermal Free Energies -2698.016656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4637 1.0801 0.0118 4.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0291 -139.0117 -127.0649 7.7371 0.0392 -0.0302

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