GENERAL INFO

Title: 000276770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O2
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: -771.621798781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3503 -1.7206 -0.0083 8.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2499 -81.3067 -97.3801 -2.0399 -0.1441 0.1247

JOB |

Energies

Energy Value Units
SCF Done: -771.621800333 Eh
Zero-point correction 0.184521 Eh
Thermal correction to Energy 0.198519 Eh
Thermal correction to Enthalpy 0.199464 Eh
Thermal correction to Gibbs Free Energy 0.143015 Eh
Sum of electronic and zero-point Energies -771.437279 Eh
Sum of electronic and thermal Energies -771.423281 Eh
Sum of electronic and thermal Enthalpies -771.422337 Eh
Sum of electronic and thermal Free Energies -771.478786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3523 -1.7106 0.0162 8.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6737 -81.4669 -97.3806 1.5903 -0.1158 0.0155

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