GENERAL INFO

Title: 000219732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5O2
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: -808.344244924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9812 1.4998 -0.7762 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8985 -87.6100 -97.5702 1.5662 0.2521 -0.7356

JOB |

Energies

Energy Value Units
SCF Done: -808.344242224 Eh
Zero-point correction 0.164930 Eh
Thermal correction to Energy 0.179143 Eh
Thermal correction to Enthalpy 0.180087 Eh
Thermal correction to Gibbs Free Energy 0.122814 Eh
Sum of electronic and zero-point Energies -808.179313 Eh
Sum of electronic and thermal Energies -808.165099 Eh
Sum of electronic and thermal Enthalpies -808.164155 Eh
Sum of electronic and thermal Free Energies -808.221428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 -1.4838 -0.7934 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6759 -87.6897 -97.5681 0.8923 -0.2916 0.8068

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