GENERAL INFO

Title: 000142145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4 S 8
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: -4548.59669686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.7091 0.0002 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4325 -166.4327 -163.5858 -0.0021 -0.0013 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -4548.59669686 Eh
Zero-point correction 0.016554 Eh
Thermal correction to Energy 0.035144 Eh
Thermal correction to Enthalpy 0.036088 Eh
Thermal correction to Gibbs Free Energy -0.031453 Eh
Sum of electronic and zero-point Energies -4548.580143 Eh
Sum of electronic and thermal Energies -4548.561553 Eh
Sum of electronic and thermal Enthalpies -4548.560609 Eh
Sum of electronic and thermal Free Energies -4548.628150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.7091 0.0002 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4325 -166.4008 -163.5858 0.0002 -0.0013 -0.0004

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