GENERAL INFO

Title: 000226028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.806224952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5510 0.6900 -0.0317 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4661 -56.1265 -64.8250 7.7937 -0.0302 0.3283

JOB |

Energies

Energy Value Units
SCF Done: -546.806225451 Eh
Zero-point correction 0.132117 Eh
Thermal correction to Energy 0.141081 Eh
Thermal correction to Enthalpy 0.142026 Eh
Thermal correction to Gibbs Free Energy 0.097834 Eh
Sum of electronic and zero-point Energies -546.674108 Eh
Sum of electronic and thermal Energies -546.665144 Eh
Sum of electronic and thermal Enthalpies -546.664200 Eh
Sum of electronic and thermal Free Energies -546.708392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5551 0.6632 -0.0022 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4326 -56.0513 -64.8319 -7.7758 0.0095 -0.0073

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