GENERAL INFO

Title: 000244204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2OS2
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: -2213.19495094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 5.0594 -0.2651 5.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0362 -117.1557 -124.9253 -3.6634 0.2272 -0.8053

JOB |

Energies

Energy Value Units
SCF Done: -2213.19495066 Eh
Zero-point correction 0.134793 Eh
Thermal correction to Energy 0.150256 Eh
Thermal correction to Enthalpy 0.151200 Eh
Thermal correction to Gibbs Free Energy 0.088461 Eh
Sum of electronic and zero-point Energies -2213.060157 Eh
Sum of electronic and thermal Energies -2213.044695 Eh
Sum of electronic and thermal Enthalpies -2213.043751 Eh
Sum of electronic and thermal Free Energies -2213.106490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3030 5.0700 0.0020 5.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0372 -115.8983 -124.9918 -3.5793 0.0271 0.0030

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