GENERAL INFO

Title: 000221215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27PS4
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: -2405.92223688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 0.0042 0.8158 0.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0423 -131.3734 -155.1904 0.9722 0.5024 -0.4607

JOB |

Energies

Energy Value Units
SCF Done: -2405.92217333 Eh
Zero-point correction 0.369951 Eh
Thermal correction to Energy 0.394569 Eh
Thermal correction to Enthalpy 0.395513 Eh
Thermal correction to Gibbs Free Energy 0.310709 Eh
Sum of electronic and zero-point Energies -2405.552222 Eh
Sum of electronic and thermal Energies -2405.527605 Eh
Sum of electronic and thermal Enthalpies -2405.526660 Eh
Sum of electronic and thermal Free Energies -2405.611464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1519 0.2290 0.8178 0.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6714 -132.7049 -154.6110 -0.0254 -0.3954 -0.4921

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