GENERAL INFO

Title: 000091655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 4 O 3 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: -3039.37431708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4129 -0.0018 2.7149 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3410 -123.7205 -135.3377 4.0495 -8.4930 2.7082

JOB |

Energies

Energy Value Units
SCF Done: -3039.37422450 Eh
Zero-point correction 0.171778 Eh
Thermal correction to Energy 0.192494 Eh
Thermal correction to Enthalpy 0.193438 Eh
Thermal correction to Gibbs Free Energy 0.116968 Eh
Sum of electronic and zero-point Energies -3039.202447 Eh
Sum of electronic and thermal Energies -3039.181731 Eh
Sum of electronic and thermal Enthalpies -3039.180787 Eh
Sum of electronic and thermal Free Energies -3039.257256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4390 0.3569 -2.6674 3.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5660 -123.4941 -135.0689 -3.2233 -9.8767 -2.0893

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