GENERAL INFO

Title: 000224686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N5O6
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: -1417.19016578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3912 -0.1451 -1.7925 1.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0319 -170.6851 -171.8989 -4.9900 5.2727 -5.3663

JOB |

Energies

Energy Value Units
SCF Done: -1417.19011690 Eh
Zero-point correction 0.300094 Eh
Thermal correction to Energy 0.323485 Eh
Thermal correction to Enthalpy 0.324429 Eh
Thermal correction to Gibbs Free Energy 0.245034 Eh
Sum of electronic and zero-point Energies -1416.890023 Eh
Sum of electronic and thermal Energies -1416.866632 Eh
Sum of electronic and thermal Enthalpies -1416.865688 Eh
Sum of electronic and thermal Free Energies -1416.945083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 -0.4024 -1.7850 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0996 -170.1635 -171.4365 -2.6890 4.9674 -6.4981

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