GENERAL INFO

Title: 000186779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 3 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: -2115.51367246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0370 1.6868 0.8258 6.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9354 -115.7491 -130.4135 2.7287 -1.9954 2.6543

JOB |

Energies

Energy Value Units
SCF Done: -2115.51376670 Eh
Zero-point correction 0.292662 Eh
Thermal correction to Energy 0.316035 Eh
Thermal correction to Enthalpy 0.316979 Eh
Thermal correction to Gibbs Free Energy 0.236409 Eh
Sum of electronic and zero-point Energies -2115.221105 Eh
Sum of electronic and thermal Energies -2115.197732 Eh
Sum of electronic and thermal Enthalpies -2115.196788 Eh
Sum of electronic and thermal Free Energies -2115.277358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7498 2.2866 -1.2979 6.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0418 -117.7427 -130.1745 3.2816 -2.8752 -2.9081

Report data Creative Commons License
This HTML file Creative Commons License