GENERAL INFO

Title: 000009011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 P 1 S 3
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: -2007.93684055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0796 -0.2542 3.0689 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1773 -121.8409 -134.8273 0.5215 -0.5392 0.5982

JOB |

Energies

Energy Value Units
SCF Done: -2007.93675941 Eh
Zero-point correction 0.367842 Eh
Thermal correction to Energy 0.391079 Eh
Thermal correction to Enthalpy 0.392023 Eh
Thermal correction to Gibbs Free Energy 0.310002 Eh
Sum of electronic and zero-point Energies -2007.568917 Eh
Sum of electronic and thermal Energies -2007.545681 Eh
Sum of electronic and thermal Enthalpies -2007.544737 Eh
Sum of electronic and thermal Free Energies -2007.626757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 0.1309 3.0731 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4626 -122.5119 -133.4012 -0.0529 -0.1331 -0.3286

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