GENERAL INFO

Title: 000286722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl6O2S
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: -3654.00328892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1301 -4.4507 -0.0832 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8465 -149.5100 -152.8271 10.5936 2.2234 1.7195

JOB |

Energies

Energy Value Units
SCF Done: -3654.00323328 Eh
Zero-point correction 0.133924 Eh
Thermal correction to Energy 0.152500 Eh
Thermal correction to Enthalpy 0.153444 Eh
Thermal correction to Gibbs Free Energy 0.086835 Eh
Sum of electronic and zero-point Energies -3653.869309 Eh
Sum of electronic and thermal Energies -3653.850733 Eh
Sum of electronic and thermal Enthalpies -3653.849789 Eh
Sum of electronic and thermal Free Energies -3653.916399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6167 4.0207 -1.1583 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1572 -146.8360 -153.2697 -9.4964 -2.1141 -2.2255

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