GENERAL INFO

Title: 000253284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.102930998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 -5.4814 0.0645 6.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1603 -74.7523 -72.9749 -10.2637 -0.6615 1.8200

JOB |

Energies

Energy Value Units
SCF Done: -513.102922946 Eh
Zero-point correction 0.185629 Eh
Thermal correction to Energy 0.196446 Eh
Thermal correction to Enthalpy 0.197390 Eh
Thermal correction to Gibbs Free Energy 0.149050 Eh
Sum of electronic and zero-point Energies -512.917293 Eh
Sum of electronic and thermal Energies -512.906477 Eh
Sum of electronic and thermal Enthalpies -512.905533 Eh
Sum of electronic and thermal Free Energies -512.953873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6904 -5.5878 -0.2131 6.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3892 -76.6523 -72.8701 -10.2586 -1.0282 1.4853

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