GENERAL INFO

Title: 000279913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.195219039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 -5.3248 0.0000 5.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4163 -86.8317 -81.4488 -8.1803 0.0018 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -662.195208094 Eh
Zero-point correction 0.171837 Eh
Thermal correction to Energy 0.184160 Eh
Thermal correction to Enthalpy 0.185104 Eh
Thermal correction to Gibbs Free Energy 0.133123 Eh
Sum of electronic and zero-point Energies -662.023371 Eh
Sum of electronic and thermal Energies -662.011048 Eh
Sum of electronic and thermal Enthalpies -662.010104 Eh
Sum of electronic and thermal Free Energies -662.062085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0438 -5.2893 0.0000 5.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2260 -86.4359 -81.4486 -9.2166 0.0014 -0.0035

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