GENERAL INFO

Title: 000298811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21PS2
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: -1492.20473315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 -0.8599 2.4643 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0019 -94.6587 -110.4152 2.1125 -3.0984 -1.8916

JOB |

Energies

Energy Value Units
SCF Done: -1492.20465605 Eh
Zero-point correction 0.282543 Eh
Thermal correction to Energy 0.301063 Eh
Thermal correction to Enthalpy 0.302008 Eh
Thermal correction to Gibbs Free Energy 0.234969 Eh
Sum of electronic and zero-point Energies -1491.922113 Eh
Sum of electronic and thermal Energies -1491.903593 Eh
Sum of electronic and thermal Enthalpies -1491.902648 Eh
Sum of electronic and thermal Free Energies -1491.969687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5175 0.9057 -2.3661 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2774 -95.7783 -109.5060 -1.1450 4.0388 2.0332

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