GENERAL INFO

Title: 000260929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158776
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: -513.091040830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3465 -0.9910 -0.0094 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9343 -66.4245 -69.5744 2.8948 0.0233 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -513.091038925 Eh
Zero-point correction 0.186848 Eh
Thermal correction to Energy 0.197684 Eh
Thermal correction to Enthalpy 0.198628 Eh
Thermal correction to Gibbs Free Energy 0.149833 Eh
Sum of electronic and zero-point Energies -512.904191 Eh
Sum of electronic and thermal Energies -512.893355 Eh
Sum of electronic and thermal Enthalpies -512.892411 Eh
Sum of electronic and thermal Free Energies -512.941206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 1.0001 -0.0083 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9925 -66.3694 -69.5743 2.7652 0.0118 0.0101

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