GENERAL INFO

Title: 000282282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N6O6
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: -1550.91666804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8454 5.7652 8.4325 10.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1895 -187.8936 -194.2921 -13.4228 -11.5623 -9.9607

JOB |

Energies

Energy Value Units
SCF Done: -1550.91664144 Eh
Zero-point correction 0.366935 Eh
Thermal correction to Energy 0.396509 Eh
Thermal correction to Enthalpy 0.397453 Eh
Thermal correction to Gibbs Free Energy 0.297752 Eh
Sum of electronic and zero-point Energies -1550.549706 Eh
Sum of electronic and thermal Energies -1550.520132 Eh
Sum of electronic and thermal Enthalpies -1550.519188 Eh
Sum of electronic and thermal Free Energies -1550.618889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8304 7.8601 6.5329 10.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7577 -191.8416 -190.6468 11.9949 15.6057 -10.6732

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