GENERAL INFO

Title: 000282693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O4
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: -1404.18516621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2758 2.1693 1.4806 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6771 -150.3554 -162.9990 -21.8092 9.5432 1.7023

JOB |

Energies

Energy Value Units
SCF Done: -1404.18520803 Eh
Zero-point correction 0.426600 Eh
Thermal correction to Energy 0.456479 Eh
Thermal correction to Enthalpy 0.457423 Eh
Thermal correction to Gibbs Free Energy 0.360463 Eh
Sum of electronic and zero-point Energies -1403.758608 Eh
Sum of electronic and thermal Energies -1403.728729 Eh
Sum of electronic and thermal Enthalpies -1403.727785 Eh
Sum of electronic and thermal Free Energies -1403.824745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3851 2.3932 0.8123 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2947 -148.4648 -163.1824 -16.2070 15.1447 -2.4592

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