GENERAL INFO

Title: 000147686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3
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: -513.090955961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5804 2.6246 -0.2307 5.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8819 -64.9242 -72.9812 3.3360 -0.2207 -0.6723

JOB |

Energies

Energy Value Units
SCF Done: -513.090956106 Eh
Zero-point correction 0.182824 Eh
Thermal correction to Energy 0.195507 Eh
Thermal correction to Enthalpy 0.196452 Eh
Thermal correction to Gibbs Free Energy 0.143234 Eh
Sum of electronic and zero-point Energies -512.908132 Eh
Sum of electronic and thermal Energies -512.895449 Eh
Sum of electronic and thermal Enthalpies -512.894504 Eh
Sum of electronic and thermal Free Energies -512.947722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4980 2.7736 0.0079 5.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4157 -64.9858 -73.0367 -2.0615 0.0206 -0.0062

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