GENERAL INFO

Title: 000223756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5
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: -1045.90579918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0164 -0.5789 0.1648 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0794 -130.2138 -154.1828 4.3974 -0.3100 -1.0643

JOB |

Energies

Energy Value Units
SCF Done: -1045.90580339 Eh
Zero-point correction 0.350013 Eh
Thermal correction to Energy 0.371624 Eh
Thermal correction to Enthalpy 0.372568 Eh
Thermal correction to Gibbs Free Energy 0.296120 Eh
Sum of electronic and zero-point Energies -1045.555790 Eh
Sum of electronic and thermal Energies -1045.534180 Eh
Sum of electronic and thermal Enthalpies -1045.533235 Eh
Sum of electronic and thermal Free Energies -1045.609683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 -0.6337 0.1520 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4959 -129.9343 -154.0840 4.5406 -0.0575 -1.8479

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