GENERAL INFO

Title: 000032739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 O 2 P 1 S 2
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: -1944.84196649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7877 -0.1594 -1.3636 2.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5220 -101.3051 -104.9737 -0.0384 -1.1846 2.6162

JOB |

Energies

Energy Value Units
SCF Done: -1944.84188233 Eh
Zero-point correction 0.170821 Eh
Thermal correction to Energy 0.187164 Eh
Thermal correction to Enthalpy 0.188108 Eh
Thermal correction to Gibbs Free Energy 0.123500 Eh
Sum of electronic and zero-point Energies -1944.671061 Eh
Sum of electronic and thermal Energies -1944.654718 Eh
Sum of electronic and thermal Enthalpies -1944.653774 Eh
Sum of electronic and thermal Free Energies -1944.718382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 -1.6297 1.1657 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0631 -90.1637 -102.4939 -11.6852 2.1568 2.4472

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