GENERAL INFO

Title: 000266491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165854
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: -587.052418854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.1880 0.1495 2.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4524 -69.6584 -78.7663 -10.7433 -0.0542 0.2451

JOB |

Energies

Energy Value Units
SCF Done: -587.052419467 Eh
Zero-point correction 0.169060 Eh
Thermal correction to Energy 0.180096 Eh
Thermal correction to Enthalpy 0.181040 Eh
Thermal correction to Gibbs Free Energy 0.132611 Eh
Sum of electronic and zero-point Energies -586.883359 Eh
Sum of electronic and thermal Energies -586.872323 Eh
Sum of electronic and thermal Enthalpies -586.871379 Eh
Sum of electronic and thermal Free Energies -586.919809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -2.1935 0.0023 2.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1462 -68.5580 -78.7757 10.9733 -0.0245 -0.0030

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