GENERAL INFO

Title: 000000290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 11 P 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: -2024.46003801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4091 6.0040 -0.8247 6.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8154 -132.0443 -175.8432 -21.9922 -9.4066 -12.6738

JOB |

Energies

Energy Value Units
SCF Done: -2024.46006679 Eh
Zero-point correction 0.275412 Eh
Thermal correction to Energy 0.302204 Eh
Thermal correction to Enthalpy 0.303149 Eh
Thermal correction to Gibbs Free Energy 0.213886 Eh
Sum of electronic and zero-point Energies -2024.184654 Eh
Sum of electronic and thermal Energies -2024.157862 Eh
Sum of electronic and thermal Enthalpies -2024.156918 Eh
Sum of electronic and thermal Free Energies -2024.246181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5079 5.8073 -1.5252 6.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3057 -128.0216 -176.4676 18.4772 -19.7720 -8.6697

Report data Creative Commons License
This HTML file Creative Commons License