GENERAL INFO

Title: 000294848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11N5O9
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: -1640.98467734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.6468 -2.3537 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6268 -220.4206 -179.4637 -4.9933 -5.5345 -9.8673

JOB |

Energies

Energy Value Units
SCF Done: -1640.98469259 Eh
Zero-point correction 0.281790 Eh
Thermal correction to Energy 0.308643 Eh
Thermal correction to Enthalpy 0.309588 Eh
Thermal correction to Gibbs Free Energy 0.219336 Eh
Sum of electronic and zero-point Energies -1640.702902 Eh
Sum of electronic and thermal Energies -1640.676049 Eh
Sum of electronic and thermal Enthalpies -1640.675105 Eh
Sum of electronic and thermal Free Energies -1640.765357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1328 -0.4578 -2.3985 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8517 -221.6107 -178.5513 -4.5972 3.8479 6.3354

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