GENERAL INFO

Title: 000264298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O2
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: -827.944134225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6588 0.7040 -0.9862 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7014 -114.0409 -101.4955 -16.6892 14.9065 10.9289

JOB |

Energies

Energy Value Units
SCF Done: -827.944139124 Eh
Zero-point correction 0.218330 Eh
Thermal correction to Energy 0.235151 Eh
Thermal correction to Enthalpy 0.236095 Eh
Thermal correction to Gibbs Free Energy 0.173427 Eh
Sum of electronic and zero-point Energies -827.725810 Eh
Sum of electronic and thermal Energies -827.708988 Eh
Sum of electronic and thermal Enthalpies -827.708044 Eh
Sum of electronic and thermal Free Energies -827.770713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 -0.4871 1.4816 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4503 -110.0981 -99.8854 15.6608 -18.6654 10.1863

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