GENERAL INFO

Title: 000247185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3OS
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: -2161.65568758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2414 -0.1392 0.0859 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5986 -100.7062 -104.5440 -5.4781 -1.6159 -2.2999

JOB |

Energies

Energy Value Units
SCF Done: -2161.65571021 Eh
Zero-point correction 0.130107 Eh
Thermal correction to Energy 0.143770 Eh
Thermal correction to Enthalpy 0.144715 Eh
Thermal correction to Gibbs Free Energy 0.087465 Eh
Sum of electronic and zero-point Energies -2161.525604 Eh
Sum of electronic and thermal Energies -2161.511940 Eh
Sum of electronic and thermal Enthalpies -2161.510996 Eh
Sum of electronic and thermal Free Energies -2161.568245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2155 0.3756 0.0252 2.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9177 -101.3134 -104.0376 1.2558 5.4742 2.0412

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