GENERAL INFO

Title: 000259819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O2
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: -583.630998805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6726 1.1844 -0.0011 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3398 -70.2047 -69.6295 -8.7812 -0.0033 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -583.631009193 Eh
Zero-point correction 0.116994 Eh
Thermal correction to Energy 0.125631 Eh
Thermal correction to Enthalpy 0.126575 Eh
Thermal correction to Gibbs Free Energy 0.082789 Eh
Sum of electronic and zero-point Energies -583.514015 Eh
Sum of electronic and thermal Energies -583.505379 Eh
Sum of electronic and thermal Enthalpies -583.504434 Eh
Sum of electronic and thermal Free Energies -583.548221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6988 -1.0515 0.0011 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2143 -70.7073 -69.6294 8.6154 0.0032 -0.0014

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