GENERAL INFO

Title: 000009273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 P 1 S 2
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: -1678.35312013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7016 -0.4737 1.7695 2.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5382 -99.5422 -118.8642 -1.7717 -3.6317 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -1678.35295134 Eh
Zero-point correction 0.267388 Eh
Thermal correction to Energy 0.287896 Eh
Thermal correction to Enthalpy 0.288840 Eh
Thermal correction to Gibbs Free Energy 0.213568 Eh
Sum of electronic and zero-point Energies -1678.085563 Eh
Sum of electronic and thermal Energies -1678.065055 Eh
Sum of electronic and thermal Enthalpies -1678.064111 Eh
Sum of electronic and thermal Free Energies -1678.139383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 0.4312 -1.7553 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7973 -98.9842 -117.8726 2.9641 4.7926 3.4572

Report data Creative Commons License
This HTML file Creative Commons License