GENERAL INFO

Title: 000232519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139077
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: -546.862236314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 -1.5031 -0.0001 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8685 -68.3348 -64.4049 -5.0665 -0.0019 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -546.862231038 Eh
Zero-point correction 0.132740 Eh
Thermal correction to Energy 0.142869 Eh
Thermal correction to Enthalpy 0.143813 Eh
Thermal correction to Gibbs Free Energy 0.095798 Eh
Sum of electronic and zero-point Energies -546.729491 Eh
Sum of electronic and thermal Energies -546.719362 Eh
Sum of electronic and thermal Enthalpies -546.718418 Eh
Sum of electronic and thermal Free Energies -546.766433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2971 -1.5131 0.0001 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3985 -68.3121 -64.4048 4.5678 -0.0021 0.0003

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