GENERAL INFO

Title: 000168889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 1
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: -795.714749146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8160 2.9903 -2.3032 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3142 -106.0284 -100.0970 10.5678 -13.6610 -1.3306

JOB |

Energies

Energy Value Units
SCF Done: -795.714732350 Eh
Zero-point correction 0.230764 Eh
Thermal correction to Energy 0.245529 Eh
Thermal correction to Enthalpy 0.246473 Eh
Thermal correction to Gibbs Free Energy 0.186826 Eh
Sum of electronic and zero-point Energies -795.483968 Eh
Sum of electronic and thermal Energies -795.469203 Eh
Sum of electronic and thermal Enthalpies -795.468259 Eh
Sum of electronic and thermal Free Energies -795.527907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9353 2.9866 2.0994 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3613 -98.4676 -106.5650 15.7776 5.8415 -0.7660

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