GENERAL INFO

Title: 000099399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 P 1 S 1
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: -1290.45888111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 0.1776 5.0579 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9262 -115.1063 -128.9661 0.4174 -0.2150 -2.8090

JOB |

Energies

Energy Value Units
SCF Done: -1290.45888915 Eh
Zero-point correction 0.421435 Eh
Thermal correction to Energy 0.445240 Eh
Thermal correction to Enthalpy 0.446184 Eh
Thermal correction to Gibbs Free Energy 0.363502 Eh
Sum of electronic and zero-point Energies -1290.037454 Eh
Sum of electronic and thermal Energies -1290.013649 Eh
Sum of electronic and thermal Enthalpies -1290.012705 Eh
Sum of electronic and thermal Free Energies -1290.095387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -0.1420 -5.0590 5.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9757 -115.0157 -128.5439 -0.4261 0.0496 -2.6116

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