GENERAL INFO

Title: 000256231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2S
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: -1659.20689065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3773 -1.6897 -0.2603 2.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5483 -94.4916 -85.7154 1.4959 -0.3765 -1.0326

JOB |

Energies

Energy Value Units
SCF Done: -1659.20688706 Eh
Zero-point correction 0.111411 Eh
Thermal correction to Energy 0.122994 Eh
Thermal correction to Enthalpy 0.123938 Eh
Thermal correction to Gibbs Free Energy 0.071817 Eh
Sum of electronic and zero-point Energies -1659.095477 Eh
Sum of electronic and thermal Energies -1659.083893 Eh
Sum of electronic and thermal Enthalpies -1659.082949 Eh
Sum of electronic and thermal Free Energies -1659.135070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 1.6699 0.0006 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2225 -94.5380 -85.6191 -1.8244 -0.0058 -0.0016

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