GENERAL INFO

Title: 000245990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O4
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: -733.796666377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9016 -6.5580 0.1236 6.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6556 -79.5487 -80.2315 6.2244 0.8186 1.3226

JOB |

Energies

Energy Value Units
SCF Done: -733.796645973 Eh
Zero-point correction 0.120933 Eh
Thermal correction to Energy 0.132713 Eh
Thermal correction to Enthalpy 0.133657 Eh
Thermal correction to Gibbs Free Energy 0.083075 Eh
Sum of electronic and zero-point Energies -733.675713 Eh
Sum of electronic and thermal Energies -733.663933 Eh
Sum of electronic and thermal Enthalpies -733.662989 Eh
Sum of electronic and thermal Free Energies -733.713571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5250 6.3453 -0.0070 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5903 -80.3329 -80.2013 -6.6947 -1.1790 1.1612

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