GENERAL INFO

Title: 000244205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl4OS2
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: -3133.15614696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5830 -1.6360 3.7644 4.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1160 -154.2342 -142.0584 4.7151 6.1188 -1.7685

JOB |

Energies

Energy Value Units
SCF Done: -3133.15611168 Eh
Zero-point correction 0.138867 Eh
Thermal correction to Energy 0.157330 Eh
Thermal correction to Enthalpy 0.158275 Eh
Thermal correction to Gibbs Free Energy 0.087268 Eh
Sum of electronic and zero-point Energies -3133.017244 Eh
Sum of electronic and thermal Energies -3132.998781 Eh
Sum of electronic and thermal Enthalpies -3132.997837 Eh
Sum of electronic and thermal Free Energies -3133.068844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5173 -1.2905 3.9388 4.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0503 -155.2734 -141.0880 4.6977 5.8266 -0.5853

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