GENERAL INFO

Title: 000139274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: P 4 S 6
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: -3752.65564103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0003 0.0009 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6281 -138.6350 -138.6423 0.0035 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3752.65560971 Eh
Zero-point correction 0.013306 Eh
Thermal correction to Energy 0.028407 Eh
Thermal correction to Enthalpy 0.029352 Eh
Thermal correction to Gibbs Free Energy -0.029547 Eh
Sum of electronic and zero-point Energies -3752.642304 Eh
Sum of electronic and thermal Energies -3752.627202 Eh
Sum of electronic and thermal Enthalpies -3752.626258 Eh
Sum of electronic and thermal Free Energies -3752.685157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0009 -0.0014 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6245 -138.6400 -138.6430 -0.0001 0.0011 0.0009

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