GENERAL INFO

Title: 000217079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O2PS4
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: -2506.12201561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2178 -0.5051 3.7696 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3127 -134.2101 -148.4542 13.1243 5.7957 -3.6722

JOB |

Energies

Energy Value Units
SCF Done: -2506.12192139 Eh
Zero-point correction 0.230068 Eh
Thermal correction to Energy 0.253136 Eh
Thermal correction to Enthalpy 0.254080 Eh
Thermal correction to Gibbs Free Energy 0.171462 Eh
Sum of electronic and zero-point Energies -2505.891854 Eh
Sum of electronic and thermal Energies -2505.868785 Eh
Sum of electronic and thermal Enthalpies -2505.867841 Eh
Sum of electronic and thermal Free Energies -2505.950459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3839 1.1380 3.8093 3.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1672 -137.2465 -144.1632 9.8404 -12.1624 1.4250

Report data Creative Commons License
This HTML file Creative Commons License