GENERAL INFO

Title: 000188701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -2119.20575333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9506 -0.6092 -1.2263 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7806 -109.7702 -118.5183 1.0844 9.1092 -3.8080

JOB |

Energies

Energy Value Units
SCF Done: -2119.20576880 Eh
Zero-point correction 0.154511 Eh
Thermal correction to Energy 0.169267 Eh
Thermal correction to Enthalpy 0.170212 Eh
Thermal correction to Gibbs Free Energy 0.111557 Eh
Sum of electronic and zero-point Energies -2119.051258 Eh
Sum of electronic and thermal Energies -2119.036501 Eh
Sum of electronic and thermal Enthalpies -2119.035557 Eh
Sum of electronic and thermal Free Energies -2119.094212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 -1.2876 -0.9729 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6754 -106.7046 -115.0600 8.7438 9.7617 -1.3948

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