GENERAL INFO

Title: 000086835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 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: -696.382654599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 -3.6090 -2.5048 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6432 -83.8668 -86.3810 -3.0609 -1.6868 -3.8364

JOB |

Energies

Energy Value Units
SCF Done: -696.382633909 Eh
Zero-point correction 0.177439 Eh
Thermal correction to Energy 0.190523 Eh
Thermal correction to Enthalpy 0.191467 Eh
Thermal correction to Gibbs Free Energy 0.136132 Eh
Sum of electronic and zero-point Energies -696.205195 Eh
Sum of electronic and thermal Energies -696.192111 Eh
Sum of electronic and thermal Enthalpies -696.191167 Eh
Sum of electronic and thermal Free Energies -696.246502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9705 4.3056 -0.3889 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6699 -88.1081 -81.6914 3.7582 -0.6627 -1.4730

Report data Creative Commons License
This HTML file Creative Commons License