GENERAL INFO

Title: 000139256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4 S 5
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: -3354.67613949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4176 0.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8806 -128.6143 -121.9960 0.0004 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3354.67613949 Eh
Zero-point correction 0.012541 Eh
Thermal correction to Energy 0.025520 Eh
Thermal correction to Enthalpy 0.026464 Eh
Thermal correction to Gibbs Free Energy -0.027361 Eh
Sum of electronic and zero-point Energies -3354.663598 Eh
Sum of electronic and thermal Energies -3354.650620 Eh
Sum of electronic and thermal Enthalpies -3354.649675 Eh
Sum of electronic and thermal Free Energies -3354.703500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4176 0.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8806 -128.6143 -121.9900 0.0000 0.0000 -0.0002

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