GENERAL INFO

Title: 000221199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129842
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: -2131.16288061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1483 0.4640 0.7842 0.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0125 -90.4917 -110.0169 -0.9644 -0.1699 0.7873

JOB |

Energies

Energy Value Units
SCF Done: -2131.16284779 Eh
Zero-point correction 0.174432 Eh
Thermal correction to Energy 0.190600 Eh
Thermal correction to Enthalpy 0.191544 Eh
Thermal correction to Gibbs Free Energy 0.127740 Eh
Sum of electronic and zero-point Energies -2130.988415 Eh
Sum of electronic and thermal Energies -2130.972248 Eh
Sum of electronic and thermal Enthalpies -2130.971304 Eh
Sum of electronic and thermal Free Energies -2131.035108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -0.5069 0.7623 0.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9200 -90.4145 -109.6534 -0.7722 -0.0162 -0.0991

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