GENERAL INFO

Title: 000295567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186960
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: -2004.82765698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0350 0.7811 0.0001 7.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8972 -95.0799 -105.9789 -9.1638 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2004.82765165 Eh
Zero-point correction 0.125728 Eh
Thermal correction to Energy 0.139137 Eh
Thermal correction to Enthalpy 0.140081 Eh
Thermal correction to Gibbs Free Energy 0.083630 Eh
Sum of electronic and zero-point Energies -2004.701924 Eh
Sum of electronic and thermal Energies -2004.688515 Eh
Sum of electronic and thermal Enthalpies -2004.687571 Eh
Sum of electronic and thermal Free Energies -2004.744022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0307 -0.8200 -0.0001 7.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9617 -95.1506 -105.9789 9.0843 -0.0002 -0.0005

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