GENERAL INFO

Title: 000022458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.902291195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9860 -1.3557 1.4104 3.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2312 -64.4501 -71.4183 2.2311 6.2688 -6.2674

JOB |

Energies

Energy Value Units
SCF Done: -511.902288012 Eh
Zero-point correction 0.165234 Eh
Thermal correction to Energy 0.174757 Eh
Thermal correction to Enthalpy 0.175702 Eh
Thermal correction to Gibbs Free Energy 0.128096 Eh
Sum of electronic and zero-point Energies -511.737054 Eh
Sum of electronic and thermal Energies -511.727531 Eh
Sum of electronic and thermal Enthalpies -511.726586 Eh
Sum of electronic and thermal Free Energies -511.774192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1103 -1.5877 0.7422 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4885 -60.6736 -75.8397 0.2530 6.5749 -0.9236

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