GENERAL INFO

Title: 000149200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 2 S 1
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: -3806.25004212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0165 3.9166 2.2834 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3629 -179.9185 -180.2269 22.3171 6.4391 2.2172

JOB |

Energies

Energy Value Units
SCF Done: -3806.25004403 Eh
Zero-point correction 0.153637 Eh
Thermal correction to Energy 0.176643 Eh
Thermal correction to Enthalpy 0.177588 Eh
Thermal correction to Gibbs Free Energy 0.098051 Eh
Sum of electronic and zero-point Energies -3806.096407 Eh
Sum of electronic and thermal Energies -3806.073401 Eh
Sum of electronic and thermal Enthalpies -3806.072456 Eh
Sum of electronic and thermal Free Energies -3806.151993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9206 3.9112 -2.4137 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5137 -180.4715 -180.5159 -22.9054 7.1398 -1.5614

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