GENERAL INFO

Title: 000258565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160911
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: -587.085768451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 -2.7913 -0.0022 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4154 -68.2579 -79.3538 19.0067 0.0215 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -587.085743346 Eh
Zero-point correction 0.169018 Eh
Thermal correction to Energy 0.179472 Eh
Thermal correction to Enthalpy 0.180416 Eh
Thermal correction to Gibbs Free Energy 0.131911 Eh
Sum of electronic and zero-point Energies -586.916726 Eh
Sum of electronic and thermal Energies -586.906271 Eh
Sum of electronic and thermal Enthalpies -586.905327 Eh
Sum of electronic and thermal Free Energies -586.953833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 -2.7506 0.0008 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5124 -70.5535 -79.3539 19.1410 -0.0020 0.0002

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