GENERAL INFO

Title: 000225404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O3
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: -736.119284055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4738 8.7462 -0.0103 10.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0115 -89.1030 -85.3281 13.9518 -0.0097 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -736.119285192 Eh
Zero-point correction 0.153784 Eh
Thermal correction to Energy 0.166213 Eh
Thermal correction to Enthalpy 0.167157 Eh
Thermal correction to Gibbs Free Energy 0.113878 Eh
Sum of electronic and zero-point Energies -735.965501 Eh
Sum of electronic and thermal Energies -735.953072 Eh
Sum of electronic and thermal Enthalpies -735.952128 Eh
Sum of electronic and thermal Free Energies -736.005408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6273 -8.6483 0.0087 10.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5804 -89.7853 -85.3283 -13.9723 0.0062 0.0249

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