GENERAL INFO

Title: 000022347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4
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: -564.697836911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2005 -1.7559 0.5817 6.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2889 -76.6832 -80.7371 -5.0832 5.0341 -10.8880

JOB |

Energies

Energy Value Units
SCF Done: -564.697866672 Eh
Zero-point correction 0.130934 Eh
Thermal correction to Energy 0.142397 Eh
Thermal correction to Enthalpy 0.143341 Eh
Thermal correction to Gibbs Free Energy 0.091569 Eh
Sum of electronic and zero-point Energies -564.566933 Eh
Sum of electronic and thermal Energies -564.555469 Eh
Sum of electronic and thermal Enthalpies -564.554525 Eh
Sum of electronic and thermal Free Energies -564.606297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2686 -0.0058 -1.6043 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7611 -89.7887 -67.2519 0.0470 6.8060 0.1463

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