GENERAL INFO

Title: 000238780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O6
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: -1152.80941655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9497 -0.3866 -0.3347 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9793 -152.8986 -129.4525 -0.6288 1.4009 5.1956

JOB |

Energies

Energy Value Units
SCF Done: -1152.80942373 Eh
Zero-point correction 0.213997 Eh
Thermal correction to Energy 0.233677 Eh
Thermal correction to Enthalpy 0.234621 Eh
Thermal correction to Gibbs Free Energy 0.162334 Eh
Sum of electronic and zero-point Energies -1152.595427 Eh
Sum of electronic and thermal Energies -1152.575747 Eh
Sum of electronic and thermal Enthalpies -1152.574803 Eh
Sum of electronic and thermal Free Energies -1152.647089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9641 -0.2654 -0.1432 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8255 -150.4987 -131.8830 -0.6749 1.7538 8.7314

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