GENERAL INFO

Title: 000258600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.155612891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 1.1885 -1.4773 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1308 -115.0269 -120.5766 5.7805 12.2404 -2.6881

JOB |

Energies

Energy Value Units
SCF Done: -910.155664669 Eh
Zero-point correction 0.262440 Eh
Thermal correction to Energy 0.279934 Eh
Thermal correction to Enthalpy 0.280878 Eh
Thermal correction to Gibbs Free Energy 0.215368 Eh
Sum of electronic and zero-point Energies -909.893225 Eh
Sum of electronic and thermal Energies -909.875731 Eh
Sum of electronic and thermal Enthalpies -909.874787 Eh
Sum of electronic and thermal Free Energies -909.940296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5769 -1.3206 -1.3647 1.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2682 -114.7081 -120.8137 4.7154 -12.7156 2.1482

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