GENERAL INFO

Title: 000188702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 O 2 P 1 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: -2158.46310940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9535 -0.8642 -1.2785 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3576 -112.9540 -128.1910 -3.8990 1.6922 -3.4712

JOB |

Energies

Energy Value Units
SCF Done: -2158.46316779 Eh
Zero-point correction 0.182747 Eh
Thermal correction to Energy 0.200421 Eh
Thermal correction to Enthalpy 0.201365 Eh
Thermal correction to Gibbs Free Energy 0.134002 Eh
Sum of electronic and zero-point Energies -2158.280420 Eh
Sum of electronic and thermal Energies -2158.262747 Eh
Sum of electronic and thermal Enthalpies -2158.261803 Eh
Sum of electronic and thermal Free Energies -2158.329166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1920 0.9556 -0.9785 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9830 -114.1885 -123.5856 -6.1813 -2.0797 8.5129

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