GENERAL INFO

Title: 000220326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O
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: -873.012714565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 0.8088 0.0593 0.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8799 -107.6973 -122.1906 -4.1074 -0.6454 0.7479

JOB |

Energies

Energy Value Units
SCF Done: -873.012711021 Eh
Zero-point correction 0.260504 Eh
Thermal correction to Energy 0.277973 Eh
Thermal correction to Enthalpy 0.278917 Eh
Thermal correction to Gibbs Free Energy 0.212669 Eh
Sum of electronic and zero-point Energies -872.752207 Eh
Sum of electronic and thermal Energies -872.734738 Eh
Sum of electronic and thermal Enthalpies -872.733794 Eh
Sum of electronic and thermal Free Energies -872.800042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5596 -0.7917 0.0059 0.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7964 -107.8621 -122.2307 -3.2655 -0.0142 -0.0095

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