GENERAL INFO

Title: 000077415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 P 2 S 2
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: -1794.71121294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 0.0430 -0.0057 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2980 -100.1850 -126.3731 -2.1176 -14.0928 -6.1319

JOB |

Energies

Energy Value Units
SCF Done: -1794.71124371 Eh
Zero-point correction 0.266801 Eh
Thermal correction to Energy 0.285635 Eh
Thermal correction to Enthalpy 0.286579 Eh
Thermal correction to Gibbs Free Energy 0.218958 Eh
Sum of electronic and zero-point Energies -1794.444443 Eh
Sum of electronic and thermal Energies -1794.425609 Eh
Sum of electronic and thermal Enthalpies -1794.424665 Eh
Sum of electronic and thermal Free Energies -1794.492285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 0.0453 -0.0085 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3027 -100.0306 -117.5222 -4.8641 -18.9016 -4.4623

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