GENERAL INFO

Title: 000287361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl6O2S
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: -3462.69614969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3386 1.6315 -1.0574 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0770 -123.1494 -122.3644 3.9267 2.1963 2.3085

JOB |

Energies

Energy Value Units
SCF Done: -3462.69607562 Eh
Zero-point correction 0.080880 Eh
Thermal correction to Energy 0.097360 Eh
Thermal correction to Enthalpy 0.098305 Eh
Thermal correction to Gibbs Free Energy 0.033581 Eh
Sum of electronic and zero-point Energies -3462.615195 Eh
Sum of electronic and thermal Energies -3462.598715 Eh
Sum of electronic and thermal Enthalpies -3462.597771 Eh
Sum of electronic and thermal Free Energies -3462.662494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3606 0.8255 1.7559 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2333 -121.6850 -123.2578 -2.4971 3.5517 -2.1590

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