GENERAL INFO

Title: 000263723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4
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: -721.675123495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9325 0.2391 3.6488 6.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0617 -116.3919 -108.4339 2.7825 6.5378 -2.1249

JOB |

Energies

Energy Value Units
SCF Done: -721.675099845 Eh
Zero-point correction 0.238335 Eh
Thermal correction to Energy 0.257526 Eh
Thermal correction to Enthalpy 0.258470 Eh
Thermal correction to Gibbs Free Energy 0.189800 Eh
Sum of electronic and zero-point Energies -721.436765 Eh
Sum of electronic and thermal Energies -721.417574 Eh
Sum of electronic and thermal Enthalpies -721.416630 Eh
Sum of electronic and thermal Free Energies -721.485300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7796 -1.6073 -3.5032 6.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7629 -116.7601 -107.8493 -4.1154 -3.6959 1.0076

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