GENERAL INFO

Title: 000250852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155493
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: -513.100616297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1589 6.0330 -0.0006 6.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5992 -74.6117 -73.0700 -6.5832 0.0010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -513.100610018 Eh
Zero-point correction 0.185623 Eh
Thermal correction to Energy 0.196433 Eh
Thermal correction to Enthalpy 0.197377 Eh
Thermal correction to Gibbs Free Energy 0.148466 Eh
Sum of electronic and zero-point Energies -512.914987 Eh
Sum of electronic and thermal Energies -512.904177 Eh
Sum of electronic and thermal Enthalpies -512.903233 Eh
Sum of electronic and thermal Free Energies -512.952144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 6.0657 -0.0006 6.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9940 -76.0979 -73.0701 -6.0343 0.0005 0.0006

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