GENERAL INFO

Title: 000252220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3
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: -511.939815983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4375 -4.7638 -0.3631 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6357 -65.5021 -73.9700 -3.1504 0.2917 0.4516

JOB |

Energies

Energy Value Units
SCF Done: -511.939829350 Eh
Zero-point correction 0.165110 Eh
Thermal correction to Energy 0.174263 Eh
Thermal correction to Enthalpy 0.175207 Eh
Thermal correction to Gibbs Free Energy 0.130529 Eh
Sum of electronic and zero-point Energies -511.774719 Eh
Sum of electronic and thermal Energies -511.765567 Eh
Sum of electronic and thermal Enthalpies -511.764622 Eh
Sum of electronic and thermal Free Energies -511.809300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6579 -4.7518 0.0781 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4637 -66.4379 -74.0013 2.3445 -0.0457 -0.2730

Report data Creative Commons License
This HTML file Creative Commons License