GENERAL INFO

Title: 000223782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.559940398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1885 5.0796 -0.2308 5.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6338 -94.2250 -101.9856 2.5661 -0.1903 -0.5288

JOB |

Energies

Energy Value Units
SCF Done: -777.559932940 Eh
Zero-point correction 0.211184 Eh
Thermal correction to Energy 0.226227 Eh
Thermal correction to Enthalpy 0.227171 Eh
Thermal correction to Gibbs Free Energy 0.167036 Eh
Sum of electronic and zero-point Energies -777.348749 Eh
Sum of electronic and thermal Energies -777.333706 Eh
Sum of electronic and thermal Enthalpies -777.332762 Eh
Sum of electronic and thermal Free Energies -777.392897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1134 -5.1164 -0.0315 5.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6844 -94.4519 -102.0172 -1.5107 -0.1070 -0.0395

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