GENERAL INFO

Title: 000141172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4 S 9
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: -4946.56820051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0003 1.4142 1.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2240 -184.2197 -177.4020 -0.0070 0.0026 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -4946.56824074 Eh
Zero-point correction 0.017837 Eh
Thermal correction to Energy 0.038382 Eh
Thermal correction to Enthalpy 0.039327 Eh
Thermal correction to Gibbs Free Energy -0.033105 Eh
Sum of electronic and zero-point Energies -4946.550404 Eh
Sum of electronic and thermal Energies -4946.529858 Eh
Sum of electronic and thermal Enthalpies -4946.528914 Eh
Sum of electronic and thermal Free Energies -4946.601346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0005 1.4143 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2188 -184.2233 -177.3807 -0.0039 -0.0034 -0.0008

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