GENERAL INFO

Title: 000014818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4 S 3
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: -2558.68668521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6725 -0.0016 -0.0010 0.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2912 -98.6558 -98.6582 0.0012 -0.0013 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2558.68667936 Eh
Zero-point correction 0.010091 Eh
Thermal correction to Energy 0.019454 Eh
Thermal correction to Enthalpy 0.020398 Eh
Thermal correction to Gibbs Free Energy -0.025124 Eh
Sum of electronic and zero-point Energies -2558.676588 Eh
Sum of electronic and thermal Energies -2558.667226 Eh
Sum of electronic and thermal Enthalpies -2558.666282 Eh
Sum of electronic and thermal Free Energies -2558.711804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 0.0009 -0.0018 0.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2625 -98.6542 -98.6597 0.0015 0.0009 -0.0001

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