GENERAL INFO

Title: 000223878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.063211546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8128 1.2427 0.3723 9.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9486 -69.9242 -78.1796 0.8850 -0.3588 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -624.063212417 Eh
Zero-point correction 0.165182 Eh
Thermal correction to Energy 0.177344 Eh
Thermal correction to Enthalpy 0.178288 Eh
Thermal correction to Gibbs Free Energy 0.125768 Eh
Sum of electronic and zero-point Energies -623.898031 Eh
Sum of electronic and thermal Energies -623.885868 Eh
Sum of electronic and thermal Enthalpies -623.884924 Eh
Sum of electronic and thermal Free Energies -623.937444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8174 1.2609 0.0065 9.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8658 -69.8839 -78.2146 0.8237 0.3124 0.0246

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