GENERAL INFO

Title: 000206626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O3
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: -1217.25160742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2713 -2.2081 1.2367 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4736 -165.5877 -161.8284 -11.9896 -11.9701 -12.4079

JOB |

Energies

Energy Value Units
SCF Done: -1217.25158351 Eh
Zero-point correction 0.366627 Eh
Thermal correction to Energy 0.392332 Eh
Thermal correction to Enthalpy 0.393276 Eh
Thermal correction to Gibbs Free Energy 0.306181 Eh
Sum of electronic and zero-point Energies -1216.884956 Eh
Sum of electronic and thermal Energies -1216.859252 Eh
Sum of electronic and thermal Enthalpies -1216.858308 Eh
Sum of electronic and thermal Free Energies -1216.945403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2868 -2.2554 1.0580 6.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8975 -161.7996 -164.2071 -11.0825 -15.3156 -12.4777

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