GENERAL INFO

Title: 000274314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5O
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: -772.555099309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2100 6.1164 0.4638 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2399 -97.5149 -102.5759 14.7268 -0.0366 0.8503

JOB |

Energies

Energy Value Units
SCF Done: -772.555101062 Eh
Zero-point correction 0.192390 Eh
Thermal correction to Energy 0.205646 Eh
Thermal correction to Enthalpy 0.206590 Eh
Thermal correction to Gibbs Free Energy 0.152328 Eh
Sum of electronic and zero-point Energies -772.362711 Eh
Sum of electronic and thermal Energies -772.349455 Eh
Sum of electronic and thermal Enthalpies -772.348511 Eh
Sum of electronic and thermal Free Energies -772.402773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2284 -6.0908 0.5114 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7239 -97.9838 -102.5510 13.6796 -0.1858 -0.9719

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