GENERAL INFO

Title: 000284973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl6O2S
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: -3695.64885489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 3.1173 -0.1701 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4896 -156.0853 -162.3844 0.0889 7.8764 -0.5917

JOB |

Energies

Energy Value Units
SCF Done: -3695.64887920 Eh
Zero-point correction 0.200437 Eh
Thermal correction to Energy 0.224850 Eh
Thermal correction to Enthalpy 0.225794 Eh
Thermal correction to Gibbs Free Energy 0.136805 Eh
Sum of electronic and zero-point Energies -3695.448442 Eh
Sum of electronic and thermal Energies -3695.424029 Eh
Sum of electronic and thermal Enthalpies -3695.423085 Eh
Sum of electronic and thermal Free Energies -3695.512075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 1.1475 2.9031 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3263 -161.7157 -159.1739 -7.7614 2.6854 1.7835

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