GENERAL INFO

Title: 000292335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2OPS
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: -2004.82968904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9687 -0.2755 -0.1630 4.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8436 -97.6278 -102.7265 1.4226 1.5808 -4.6737

JOB |

Energies

Energy Value Units
SCF Done: -2004.82970113 Eh
Zero-point correction 0.124076 Eh
Thermal correction to Energy 0.137939 Eh
Thermal correction to Enthalpy 0.138883 Eh
Thermal correction to Gibbs Free Energy 0.079718 Eh
Sum of electronic and zero-point Energies -2004.705625 Eh
Sum of electronic and thermal Energies -2004.691762 Eh
Sum of electronic and thermal Enthalpies -2004.690818 Eh
Sum of electronic and thermal Free Energies -2004.749983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9610 0.3954 0.1665 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8422 -95.0396 -105.5855 -0.4974 1.6239 -0.5625

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