GENERAL INFO

Title: 000217947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2
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: -625.402573578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3737 -4.5307 0.0081 7.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7812 -80.8177 -76.1313 8.6865 -0.0240 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -625.402561209 Eh
Zero-point correction 0.190247 Eh
Thermal correction to Energy 0.202031 Eh
Thermal correction to Enthalpy 0.202975 Eh
Thermal correction to Gibbs Free Energy 0.152854 Eh
Sum of electronic and zero-point Energies -625.212314 Eh
Sum of electronic and thermal Energies -625.200530 Eh
Sum of electronic and thermal Enthalpies -625.199586 Eh
Sum of electronic and thermal Free Energies -625.249707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6373 4.1982 0.0034 7.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7437 -81.9861 -76.1312 7.8610 0.0194 0.0009

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