GENERAL INFO

Title: 000257486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3O2S2
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: -2672.66581112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1746 -2.6836 0.9389 7.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8958 -133.8238 -134.2650 -0.7480 0.2524 10.0568

JOB |

Energies

Energy Value Units
SCF Done: -2672.66581107 Eh
Zero-point correction 0.137379 Eh
Thermal correction to Energy 0.155529 Eh
Thermal correction to Enthalpy 0.156473 Eh
Thermal correction to Gibbs Free Energy 0.085015 Eh
Sum of electronic and zero-point Energies -2672.528432 Eh
Sum of electronic and thermal Energies -2672.510283 Eh
Sum of electronic and thermal Enthalpies -2672.509338 Eh
Sum of electronic and thermal Free Energies -2672.580796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0506 -2.9088 -1.1794 7.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8919 -143.9362 -124.4717 2.8384 0.7024 -3.6164

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