GENERAL INFO

Title: 000033024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 2
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: -624.111418078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1795 -5.9278 0.0000 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7606 -88.3645 -74.5156 0.8806 -0.0009 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -624.111421856 Eh
Zero-point correction 0.163814 Eh
Thermal correction to Energy 0.175340 Eh
Thermal correction to Enthalpy 0.176284 Eh
Thermal correction to Gibbs Free Energy 0.126363 Eh
Sum of electronic and zero-point Energies -623.947608 Eh
Sum of electronic and thermal Energies -623.936082 Eh
Sum of electronic and thermal Enthalpies -623.935138 Eh
Sum of electronic and thermal Free Energies -623.985059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3732 5.8197 0.0000 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7467 -89.0910 -74.5156 0.1489 -0.0001 -0.0009

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