GENERAL INFO

Title: 000286341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4
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: -567.200417326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0908 -2.6119 0.2000 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8403 -71.7090 -74.8838 0.6063 -3.0079 2.5543

JOB |

Energies

Energy Value Units
SCF Done: -567.200443490 Eh
Zero-point correction 0.181936 Eh
Thermal correction to Energy 0.192917 Eh
Thermal correction to Enthalpy 0.193861 Eh
Thermal correction to Gibbs Free Energy 0.143663 Eh
Sum of electronic and zero-point Energies -567.018508 Eh
Sum of electronic and thermal Energies -567.007526 Eh
Sum of electronic and thermal Enthalpies -567.006582 Eh
Sum of electronic and thermal Free Energies -567.056781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4979 1.8201 0.2347 4.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7710 -73.5804 -73.7654 -2.7556 2.4851 3.2324

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