GENERAL INFO

Title: 000013945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 7 P 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: -1382.11300393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 0.7338 -8.7271 8.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8605 -101.4165 -128.8855 -26.0612 6.9244 0.8541

JOB |

Energies

Energy Value Units
SCF Done: -1382.11303598 Eh
Zero-point correction 0.248851 Eh
Thermal correction to Energy 0.269026 Eh
Thermal correction to Enthalpy 0.269971 Eh
Thermal correction to Gibbs Free Energy 0.197834 Eh
Sum of electronic and zero-point Energies -1381.864185 Eh
Sum of electronic and thermal Energies -1381.844010 Eh
Sum of electronic and thermal Enthalpies -1381.843065 Eh
Sum of electronic and thermal Free Energies -1381.915202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 0.6882 8.7217 8.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3131 -107.0137 -128.5475 29.3210 4.1203 0.9872

Report data Creative Commons License
This HTML file Creative Commons License