GENERAL INFO

Title: 000031354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1201.87356328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 -0.1475 0.8029 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8128 -71.7065 -92.6676 -0.1317 -0.2905 0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1201.87350225 Eh
Zero-point correction 0.210315 Eh
Thermal correction to Energy 0.226485 Eh
Thermal correction to Enthalpy 0.227429 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -1201.663187 Eh
Sum of electronic and thermal Energies -1201.647017 Eh
Sum of electronic and thermal Enthalpies -1201.646073 Eh
Sum of electronic and thermal Free Energies -1201.710579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0750 0.1416 -0.8026 0.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8422 -71.6750 -92.5148 0.2173 -0.0418 0.2784

Report data Creative Commons License
This HTML file Creative Commons License