GENERAL INFO

Title: 000267148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.142147512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4909 -1.7871 0.4444 10.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3859 -68.6153 -75.1809 -4.8284 0.8139 0.3644

JOB |

Energies

Energy Value Units
SCF Done: -624.142185727 Eh
Zero-point correction 0.167534 Eh
Thermal correction to Energy 0.177779 Eh
Thermal correction to Enthalpy 0.178724 Eh
Thermal correction to Gibbs Free Energy 0.131575 Eh
Sum of electronic and zero-point Energies -623.974651 Eh
Sum of electronic and thermal Energies -623.964406 Eh
Sum of electronic and thermal Enthalpies -623.963462 Eh
Sum of electronic and thermal Free Energies -624.010610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2788 -2.7944 -0.0083 10.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2879 -70.0874 -75.1420 -7.6081 -0.0002 -0.0129

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