GENERAL INFO

Title: 000261629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2
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: -622.864156053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 -7.8255 -0.8306 8.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0335 -74.5902 -77.9505 16.4464 4.9388 2.3653

JOB |

Energies

Energy Value Units
SCF Done: -622.864151244 Eh
Zero-point correction 0.143954 Eh
Thermal correction to Energy 0.154751 Eh
Thermal correction to Enthalpy 0.155695 Eh
Thermal correction to Gibbs Free Energy 0.107274 Eh
Sum of electronic and zero-point Energies -622.720198 Eh
Sum of electronic and thermal Energies -622.709400 Eh
Sum of electronic and thermal Enthalpies -622.708456 Eh
Sum of electronic and thermal Free Energies -622.756877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2899 -7.9817 0.7676 8.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7343 -78.5252 -78.1739 -14.7640 4.7284 -1.3892

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