GENERAL INFO

Title: 000296243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.564959001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7711 3.9827 -0.5878 6.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5644 -82.5055 -82.3053 23.5586 1.2588 5.3047

JOB |

Energies

Energy Value Units
SCF Done: -643.564942509 Eh
Zero-point correction 0.208181 Eh
Thermal correction to Energy 0.221043 Eh
Thermal correction to Enthalpy 0.221987 Eh
Thermal correction to Gibbs Free Energy 0.166920 Eh
Sum of electronic and zero-point Energies -643.356762 Eh
Sum of electronic and thermal Energies -643.343899 Eh
Sum of electronic and thermal Enthalpies -643.342955 Eh
Sum of electronic and thermal Free Energies -643.398023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7942 3.8339 -1.1363 6.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5271 -80.7244 -83.6656 24.0099 -2.0159 5.3261

Report data Creative Commons License
This HTML file Creative Commons License