GENERAL INFO

Title: 000267682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164987
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: -643.581275183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6723 -6.1613 1.4410 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0971 -71.6493 -83.3801 2.2746 -2.1691 -0.0416

JOB |

Energies

Energy Value Units
SCF Done: -643.581263588 Eh
Zero-point correction 0.206904 Eh
Thermal correction to Energy 0.220175 Eh
Thermal correction to Enthalpy 0.221119 Eh
Thermal correction to Gibbs Free Energy 0.167364 Eh
Sum of electronic and zero-point Energies -643.374360 Eh
Sum of electronic and thermal Energies -643.361089 Eh
Sum of electronic and thermal Enthalpies -643.360145 Eh
Sum of electronic and thermal Free Energies -643.413900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9085 6.0835 1.4775 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8802 -72.1592 -83.3544 0.7772 1.6980 0.0696

Report data Creative Commons License
This HTML file Creative Commons License