GENERAL INFO

Title: 000221200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13PS4
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: -2131.16370796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5241 -0.7571 0.5559 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4495 -92.4594 -109.4597 1.9546 0.7666 2.7237

JOB |

Energies

Energy Value Units
SCF Done: -2131.16362260 Eh
Zero-point correction 0.173373 Eh
Thermal correction to Energy 0.189696 Eh
Thermal correction to Enthalpy 0.190640 Eh
Thermal correction to Gibbs Free Energy 0.127243 Eh
Sum of electronic and zero-point Energies -2130.990250 Eh
Sum of electronic and thermal Energies -2130.973927 Eh
Sum of electronic and thermal Enthalpies -2130.972983 Eh
Sum of electronic and thermal Free Energies -2131.036379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 0.5213 0.6903 1.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6212 -92.6182 -109.4717 1.6620 -0.6761 1.5105

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