GENERAL INFO

Title: 000211150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O
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: -585.888074729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 0.0835 -1.0889 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0465 -77.5181 -82.9698 -0.2201 6.2168 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -585.888069966 Eh
Zero-point correction 0.147541 Eh
Thermal correction to Energy 0.157264 Eh
Thermal correction to Enthalpy 0.158208 Eh
Thermal correction to Gibbs Free Energy 0.111529 Eh
Sum of electronic and zero-point Energies -585.740529 Eh
Sum of electronic and thermal Energies -585.730806 Eh
Sum of electronic and thermal Enthalpies -585.729862 Eh
Sum of electronic and thermal Free Energies -585.776541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 1.0792 0.0050 1.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7760 -83.3221 -77.4890 5.2568 -0.0227 0.0240

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