GENERAL INFO

Title: 000248983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N6O2
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: -1251.50546412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.3742 -0.0243 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7810 -168.8052 -159.0356 -0.3918 -34.9927 0.1082

JOB |

Energies

Energy Value Units
SCF Done: -1251.50546022 Eh
Zero-point correction 0.376917 Eh
Thermal correction to Energy 0.401672 Eh
Thermal correction to Enthalpy 0.402616 Eh
Thermal correction to Gibbs Free Energy 0.318136 Eh
Sum of electronic and zero-point Energies -1251.128544 Eh
Sum of electronic and thermal Energies -1251.103788 Eh
Sum of electronic and thermal Enthalpies -1251.102844 Eh
Sum of electronic and thermal Free Energies -1251.187324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0027 2.3744 2.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8523 -157.9638 -167.8734 35.6941 0.0349 0.0001

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