GENERAL INFO

Title: 000221205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21PS4
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: -2288.17608765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 0.2066 0.6199 0.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0418 -114.8667 -135.2666 0.3339 -0.3249 -0.1110

JOB |

Energies

Energy Value Units
SCF Done: -2288.17605574 Eh
Zero-point correction 0.284757 Eh
Thermal correction to Energy 0.307365 Eh
Thermal correction to Enthalpy 0.308309 Eh
Thermal correction to Gibbs Free Energy 0.227624 Eh
Sum of electronic and zero-point Energies -2287.891299 Eh
Sum of electronic and thermal Energies -2287.868691 Eh
Sum of electronic and thermal Enthalpies -2287.867747 Eh
Sum of electronic and thermal Free Energies -2287.948431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 0.2166 0.6125 0.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9910 -114.8701 -135.1728 0.2215 0.1608 -0.0680

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