GENERAL INFO

Title: 000229543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N4O6
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: -1437.66041308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2035 1.9959 0.3623 4.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9141 -190.4724 -165.7481 -26.3210 -1.2253 1.5157

JOB |

Energies

Energy Value Units
SCF Done: -1437.66045772 Eh
Zero-point correction 0.287625 Eh
Thermal correction to Energy 0.312420 Eh
Thermal correction to Enthalpy 0.313365 Eh
Thermal correction to Gibbs Free Energy 0.230031 Eh
Sum of electronic and zero-point Energies -1437.372832 Eh
Sum of electronic and thermal Energies -1437.348037 Eh
Sum of electronic and thermal Enthalpies -1437.347093 Eh
Sum of electronic and thermal Free Energies -1437.430427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2790 -1.8014 0.4759 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9705 -191.8437 -166.0731 -26.6052 5.4615 2.4964

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