GENERAL INFO

Title: 000224488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6
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: -1154.13858566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7890 -3.9238 0.0887 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0028 -120.4800 -131.4065 13.2842 -1.6118 2.2707

JOB |

Energies

Energy Value Units
SCF Done: -1154.13857898 Eh
Zero-point correction 0.238953 Eh
Thermal correction to Energy 0.259069 Eh
Thermal correction to Enthalpy 0.260013 Eh
Thermal correction to Gibbs Free Energy 0.187428 Eh
Sum of electronic and zero-point Energies -1153.899626 Eh
Sum of electronic and thermal Energies -1153.879510 Eh
Sum of electronic and thermal Enthalpies -1153.878566 Eh
Sum of electronic and thermal Free Energies -1153.951151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7166 3.9149 0.4317 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5546 -120.9734 -131.5780 15.3595 0.7228 -0.6399

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