GENERAL INFO

Title: 000264173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O5
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: -1251.02657351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6585 2.1668 -0.8520 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7023 -147.0980 -157.9379 12.3420 4.3800 13.5519

JOB |

Energies

Energy Value Units
SCF Done: -1251.02664219 Eh
Zero-point correction 0.314542 Eh
Thermal correction to Energy 0.337874 Eh
Thermal correction to Enthalpy 0.338818 Eh
Thermal correction to Gibbs Free Energy 0.260731 Eh
Sum of electronic and zero-point Energies -1250.712100 Eh
Sum of electronic and thermal Energies -1250.688769 Eh
Sum of electronic and thermal Enthalpies -1250.687824 Eh
Sum of electronic and thermal Free Energies -1250.765911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9813 -0.4003 1.6713 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9424 -151.0846 -152.6526 -8.4591 9.7878 -13.9805

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