GENERAL INFO

Title: 000245213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4O5
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: -1325.72247897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1708 7.5083 -5.1742 9.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8847 -150.1931 -154.8028 -6.5758 -4.0542 -4.4775

JOB |

Energies

Energy Value Units
SCF Done: -1325.72248990 Eh
Zero-point correction 0.301950 Eh
Thermal correction to Energy 0.325511 Eh
Thermal correction to Enthalpy 0.326456 Eh
Thermal correction to Gibbs Free Energy 0.244681 Eh
Sum of electronic and zero-point Energies -1325.420540 Eh
Sum of electronic and thermal Energies -1325.396979 Eh
Sum of electronic and thermal Enthalpies -1325.396034 Eh
Sum of electronic and thermal Free Energies -1325.477809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 8.1718 -3.7935 9.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4483 -155.4839 -155.6942 25.5636 -6.0802 -2.1106

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