GENERAL INFO

Title: 000286417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N6O
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: -1138.33997531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8637 0.8660 -1.4166 3.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7727 -148.5183 -133.4808 3.3651 -6.1719 8.2918

JOB |

Energies

Energy Value Units
SCF Done: -1138.33998191 Eh
Zero-point correction 0.366054 Eh
Thermal correction to Energy 0.389779 Eh
Thermal correction to Enthalpy 0.390723 Eh
Thermal correction to Gibbs Free Energy 0.310147 Eh
Sum of electronic and zero-point Energies -1137.973928 Eh
Sum of electronic and thermal Energies -1137.950203 Eh
Sum of electronic and thermal Enthalpies -1137.949259 Eh
Sum of electronic and thermal Free Energies -1138.029835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7592 -0.9044 1.5887 3.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9770 -131.9255 -151.0174 6.9974 -6.8774 -4.3395

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