GENERAL INFO

Title: 000220365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O4
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: -1251.73122811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.6256 0.0270 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7063 -192.1615 -158.7636 0.0041 -0.2019 -0.5740

JOB |

Energies

Energy Value Units
SCF Done: -1251.73122594 Eh
Zero-point correction 0.316705 Eh
Thermal correction to Energy 0.341731 Eh
Thermal correction to Enthalpy 0.342675 Eh
Thermal correction to Gibbs Free Energy 0.255234 Eh
Sum of electronic and zero-point Energies -1251.414521 Eh
Sum of electronic and thermal Energies -1251.389495 Eh
Sum of electronic and thermal Enthalpies -1251.388551 Eh
Sum of electronic and thermal Free Energies -1251.475992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.6256 -0.0205 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7067 -191.8363 -158.7533 0.0007 -0.0186 0.0277

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