GENERAL INFO

Title: 000221004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2O2S
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: -1852.22307412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0964 -1.7210 -0.3987 5.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9568 -93.8909 -115.8384 -7.6761 -0.5830 -0.2099

JOB |

Energies

Energy Value Units
SCF Done: -1852.22304300 Eh
Zero-point correction 0.133180 Eh
Thermal correction to Energy 0.146966 Eh
Thermal correction to Enthalpy 0.147910 Eh
Thermal correction to Gibbs Free Energy 0.091222 Eh
Sum of electronic and zero-point Energies -1852.089863 Eh
Sum of electronic and thermal Energies -1852.076077 Eh
Sum of electronic and thermal Enthalpies -1852.075133 Eh
Sum of electronic and thermal Free Energies -1852.131821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2635 1.1819 -0.0226 5.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3450 -92.7043 -115.5830 -3.5801 -1.0341 2.0886

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