GENERAL INFO

Title: 000075651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 1 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: -1586.11992147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.5167 0.6586 1.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3988 -94.7431 -96.1905 0.3901 -0.5225 -1.0978

JOB |

Energies

Energy Value Units
SCF Done: -1586.11976791 Eh
Zero-point correction 0.197949 Eh
Thermal correction to Energy 0.214172 Eh
Thermal correction to Enthalpy 0.215116 Eh
Thermal correction to Gibbs Free Energy 0.149466 Eh
Sum of electronic and zero-point Energies -1585.921819 Eh
Sum of electronic and thermal Energies -1585.905596 Eh
Sum of electronic and thermal Enthalpies -1585.904652 Eh
Sum of electronic and thermal Free Energies -1585.970302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 -1.5859 -0.4695 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3834 -95.8984 -94.9144 -0.0024 -0.1926 0.3294

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