GENERAL INFO

Title: 000257566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3O3S2
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: -2709.75003974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9787 -0.5702 3.1019 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6097 -125.1552 -136.1113 -5.9304 -2.9217 -0.1847

JOB |

Energies

Energy Value Units
SCF Done: -2709.74994234 Eh
Zero-point correction 0.135769 Eh
Thermal correction to Energy 0.154368 Eh
Thermal correction to Enthalpy 0.155312 Eh
Thermal correction to Gibbs Free Energy 0.085828 Eh
Sum of electronic and zero-point Energies -2709.614174 Eh
Sum of electronic and thermal Energies -2709.595575 Eh
Sum of electronic and thermal Enthalpies -2709.594631 Eh
Sum of electronic and thermal Free Energies -2709.664115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7341 1.5035 3.1722 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6104 -126.3954 -135.9055 -3.8426 7.0196 -2.0847

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