GENERAL INFO

Title: 000114556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -2239.88226031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 0.1164 -3.7142 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5863 -153.3345 -176.0088 -0.7219 0.1492 0.0519

JOB |

Energies

Energy Value Units
SCF Done: -2239.88213966 Eh
Zero-point correction 0.477970 Eh
Thermal correction to Energy 0.503164 Eh
Thermal correction to Enthalpy 0.504109 Eh
Thermal correction to Gibbs Free Energy 0.417099 Eh
Sum of electronic and zero-point Energies -2239.404169 Eh
Sum of electronic and thermal Energies -2239.378975 Eh
Sum of electronic and thermal Enthalpies -2239.378031 Eh
Sum of electronic and thermal Free Energies -2239.465041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 0.1825 3.7116 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7304 -154.1951 -174.1037 -0.0581 0.0897 -0.4464

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