GENERAL INFO

Title: 000237874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl8S2
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: -4629.14565750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0690 -0.0006 0.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3796 -152.6894 -151.2288 0.0613 1.1682 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -4629.14562976 Eh
Zero-point correction 0.055678 Eh
Thermal correction to Energy 0.074161 Eh
Thermal correction to Enthalpy 0.075105 Eh
Thermal correction to Gibbs Free Energy 0.004133 Eh
Sum of electronic and zero-point Energies -4629.089952 Eh
Sum of electronic and thermal Energies -4629.071468 Eh
Sum of electronic and thermal Enthalpies -4629.070524 Eh
Sum of electronic and thermal Free Energies -4629.141497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0069 0.0687 0.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2215 -151.3880 -152.6718 -1.6649 -0.0985 0.0809

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