GENERAL INFO

Title: 000217088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N2O2PS4
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: -2504.88467902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3985 1.0688 -2.7149 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9061 -135.1789 -142.5165 1.4098 19.0820 -0.8870

JOB |

Energies

Energy Value Units
SCF Done: -2504.88451793 Eh
Zero-point correction 0.206738 Eh
Thermal correction to Energy 0.228467 Eh
Thermal correction to Enthalpy 0.229411 Eh
Thermal correction to Gibbs Free Energy 0.150627 Eh
Sum of electronic and zero-point Energies -2504.677780 Eh
Sum of electronic and thermal Energies -2504.656051 Eh
Sum of electronic and thermal Enthalpies -2504.655107 Eh
Sum of electronic and thermal Free Energies -2504.733891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 0.6820 2.8409 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8982 -138.6737 -136.8253 -11.0215 -13.7384 -2.9962

Report data Creative Commons License
This HTML file Creative Commons License