GENERAL INFO

Title: 000222765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132403
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: -625.383909293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 0.0066 -0.0047 0.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2511 -72.5112 -76.8085 -0.2993 -0.0292 -0.0828

JOB |

Energies

Energy Value Units
SCF Done: -625.383910903 Eh
Zero-point correction 0.186722 Eh
Thermal correction to Energy 0.200155 Eh
Thermal correction to Enthalpy 0.201099 Eh
Thermal correction to Gibbs Free Energy 0.146623 Eh
Sum of electronic and zero-point Energies -625.197189 Eh
Sum of electronic and thermal Energies -625.183756 Eh
Sum of electronic and thermal Enthalpies -625.182811 Eh
Sum of electronic and thermal Free Energies -625.237288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 -0.0035 0.0010 0.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1877 -72.5076 -76.8101 0.3794 -0.0006 -0.0102

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