GENERAL INFO

Title: 000189737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 3 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: -1624.07977841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9451 0.4286 0.7759 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7489 -131.9764 -141.0830 -8.8981 -2.7842 -1.9645

JOB |

Energies

Energy Value Units
SCF Done: -1624.07962868 Eh
Zero-point correction 0.338145 Eh
Thermal correction to Energy 0.362824 Eh
Thermal correction to Enthalpy 0.363768 Eh
Thermal correction to Gibbs Free Energy 0.279146 Eh
Sum of electronic and zero-point Energies -1623.741483 Eh
Sum of electronic and thermal Energies -1623.716805 Eh
Sum of electronic and thermal Enthalpies -1623.715861 Eh
Sum of electronic and thermal Free Energies -1623.800482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9840 -0.5993 0.5348 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4804 -139.7401 -141.6879 -5.4655 -0.4017 -3.9253

Report data Creative Commons License
This HTML file Creative Commons License