GENERAL INFO

Title: 000235022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl3NO2S
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: -2213.36829524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4780 1.4274 -0.4821 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7291 -108.3439 -99.4547 -5.6285 1.8999 5.1644

JOB |

Energies

Energy Value Units
SCF Done: -2213.36828509 Eh
Zero-point correction 0.090796 Eh
Thermal correction to Energy 0.104999 Eh
Thermal correction to Enthalpy 0.105943 Eh
Thermal correction to Gibbs Free Energy 0.045942 Eh
Sum of electronic and zero-point Energies -2213.277489 Eh
Sum of electronic and thermal Energies -2213.263286 Eh
Sum of electronic and thermal Enthalpies -2213.262342 Eh
Sum of electronic and thermal Free Energies -2213.322343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 0.2023 -1.7582 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4765 -97.1920 -112.0794 0.6053 -5.5694 1.4872

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