GENERAL INFO

Title: 000292978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O4
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: -774.307072059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6007 -6.0165 0.2127 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0294 -71.6297 -90.4065 9.3214 -0.9356 -3.4060

JOB |

Energies

Energy Value Units
SCF Done: -774.307078301 Eh
Zero-point correction 0.172494 Eh
Thermal correction to Energy 0.186992 Eh
Thermal correction to Enthalpy 0.187937 Eh
Thermal correction to Gibbs Free Energy 0.130867 Eh
Sum of electronic and zero-point Energies -774.134585 Eh
Sum of electronic and thermal Energies -774.120086 Eh
Sum of electronic and thermal Enthalpies -774.119142 Eh
Sum of electronic and thermal Free Energies -774.176211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6129 6.0117 -0.1948 6.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0766 -71.7209 -90.4047 -9.2877 1.3946 -3.4542

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