GENERAL INFO

Title: 000284976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2O2S
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: -1622.63743805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 -0.0660 -2.3338 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6644 -73.0419 -73.4362 4.2768 0.1311 -7.6174

JOB |

Energies

Energy Value Units
SCF Done: -1622.63743110 Eh
Zero-point correction 0.074707 Eh
Thermal correction to Energy 0.084456 Eh
Thermal correction to Enthalpy 0.085400 Eh
Thermal correction to Gibbs Free Energy 0.037635 Eh
Sum of electronic and zero-point Energies -1622.562724 Eh
Sum of electronic and thermal Energies -1622.552975 Eh
Sum of electronic and thermal Enthalpies -1622.552031 Eh
Sum of electronic and thermal Free Energies -1622.599796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 -0.1188 2.4378 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1133 -71.3357 -74.6085 -3.2669 -0.1793 7.2958

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