GENERAL INFO

Title: 000101040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -796.867776331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7394 -1.8518 -3.8087 9.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6332 -110.7136 -106.1866 6.2912 19.2428 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -796.867750099 Eh
Zero-point correction 0.250302 Eh
Thermal correction to Energy 0.266671 Eh
Thermal correction to Enthalpy 0.267615 Eh
Thermal correction to Gibbs Free Energy 0.204875 Eh
Sum of electronic and zero-point Energies -796.617448 Eh
Sum of electronic and thermal Energies -796.601079 Eh
Sum of electronic and thermal Enthalpies -796.600135 Eh
Sum of electronic and thermal Free Energies -796.662875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0323 -3.5685 -0.0373 9.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8944 -102.1891 -110.4459 21.7111 0.3058 -0.1847

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