GENERAL INFO

Title: 000253350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O
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: -696.457128619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6666 1.6181 -0.6504 3.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5902 -85.8619 -89.9712 -10.2166 2.8599 3.5787

JOB |

Energies

Energy Value Units
SCF Done: -696.457130114 Eh
Zero-point correction 0.179682 Eh
Thermal correction to Energy 0.192282 Eh
Thermal correction to Enthalpy 0.193226 Eh
Thermal correction to Gibbs Free Energy 0.140347 Eh
Sum of electronic and zero-point Energies -696.277448 Eh
Sum of electronic and thermal Energies -696.264848 Eh
Sum of electronic and thermal Enthalpies -696.263904 Eh
Sum of electronic and thermal Free Energies -696.316783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6579 1.6392 -0.6328 3.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3101 -86.0018 -89.8596 -10.3521 2.8086 3.6323

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