GENERAL INFO

Title: 000260216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl6O3S
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: -3689.88543508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7325 -3.7222 -3.1583 5.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0532 -151.3510 -154.7253 -5.3196 -2.8006 3.4037

JOB |

Energies

Energy Value Units
SCF Done: -3689.88542076 Eh
Zero-point correction 0.108180 Eh
Thermal correction to Energy 0.126771 Eh
Thermal correction to Enthalpy 0.127715 Eh
Thermal correction to Gibbs Free Energy 0.060901 Eh
Sum of electronic and zero-point Energies -3689.777241 Eh
Sum of electronic and thermal Energies -3689.758650 Eh
Sum of electronic and thermal Enthalpies -3689.757706 Eh
Sum of electronic and thermal Free Energies -3689.824520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 3.3858 -3.6152 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1644 -152.7175 -152.9263 -6.6369 4.5029 -3.9667

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