GENERAL INFO

Title: 000274921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4
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: -720.634839599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5849 -1.2577 0.3967 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2451 -74.3239 -108.8345 10.6242 0.2326 0.3740

JOB |

Energies

Energy Value Units
SCF Done: -720.634839615 Eh
Zero-point correction 0.226703 Eh
Thermal correction to Energy 0.241864 Eh
Thermal correction to Enthalpy 0.242808 Eh
Thermal correction to Gibbs Free Energy 0.184509 Eh
Sum of electronic and zero-point Energies -720.408137 Eh
Sum of electronic and thermal Energies -720.392976 Eh
Sum of electronic and thermal Enthalpies -720.392031 Eh
Sum of electronic and thermal Free Energies -720.450331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5753 -1.3028 0.3598 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6267 -74.5440 -108.8550 10.6809 -0.2107 0.3641

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