GENERAL INFO

Title: 000074358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 5 O 6
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: -1416.79268357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3983 -2.0056 -2.2346 7.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9851 -162.7976 -176.7235 -3.9769 -0.7371 19.3703

JOB |

Energies

Energy Value Units
SCF Done: -1416.79267774 Eh
Zero-point correction 0.292728 Eh
Thermal correction to Energy 0.316802 Eh
Thermal correction to Enthalpy 0.317747 Eh
Thermal correction to Gibbs Free Energy 0.237043 Eh
Sum of electronic and zero-point Energies -1416.499950 Eh
Sum of electronic and thermal Energies -1416.475875 Eh
Sum of electronic and thermal Enthalpies -1416.474931 Eh
Sum of electronic and thermal Free Energies -1416.555635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6667 1.4194 1.8686 7.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0936 -170.8625 -168.5063 0.8438 -0.9420 21.0071

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