GENERAL INFO

Title: 000220253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2Cl4O2S
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: -2465.28019999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -3.8313 -0.2126 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3395 -89.6478 -92.2905 -4.1276 -3.6055 1.7880

JOB |

Energies

Energy Value Units
SCF Done: -2465.28017694 Eh
Zero-point correction 0.042286 Eh
Thermal correction to Energy 0.053316 Eh
Thermal correction to Enthalpy 0.054260 Eh
Thermal correction to Gibbs Free Energy 0.003531 Eh
Sum of electronic and zero-point Energies -2465.237891 Eh
Sum of electronic and thermal Energies -2465.226861 Eh
Sum of electronic and thermal Enthalpies -2465.225917 Eh
Sum of electronic and thermal Free Energies -2465.276646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6662 -2.6072 2.7354 3.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5262 -94.3341 -88.9288 -1.6723 -6.0919 0.8870

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