GENERAL INFO

Title: 000283919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O
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: -587.068930533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -1.1204 -0.1910 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5035 -58.9055 -79.0847 6.4438 -0.3157 2.5703

JOB |

Energies

Energy Value Units
SCF Done: -587.068925345 Eh
Zero-point correction 0.170240 Eh
Thermal correction to Energy 0.181159 Eh
Thermal correction to Enthalpy 0.182103 Eh
Thermal correction to Gibbs Free Energy 0.133567 Eh
Sum of electronic and zero-point Energies -586.898685 Eh
Sum of electronic and thermal Energies -586.887767 Eh
Sum of electronic and thermal Enthalpies -586.886823 Eh
Sum of electronic and thermal Free Energies -586.935359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7362 -1.0916 0.2135 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1628 -58.8298 -79.0581 -6.1647 -0.2447 -2.6382

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