GENERAL INFO

Title: 000086287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53672
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: -795.747386983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 1.1461 1.7215 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9880 -111.1013 -110.6012 -5.4925 -8.3870 10.9466

JOB |

Energies

Energy Value Units
SCF Done: -795.747354304 Eh
Zero-point correction 0.229263 Eh
Thermal correction to Energy 0.245336 Eh
Thermal correction to Enthalpy 0.246281 Eh
Thermal correction to Gibbs Free Energy 0.183628 Eh
Sum of electronic and zero-point Energies -795.518092 Eh
Sum of electronic and thermal Energies -795.502018 Eh
Sum of electronic and thermal Enthalpies -795.501074 Eh
Sum of electronic and thermal Free Energies -795.563727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4387 -0.7419 -1.8669 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5772 -115.7215 -107.0681 3.8987 9.6954 9.4755

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