GENERAL INFO

Title: 000299138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5N3O7
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: -1187.53290084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5937 -4.9219 0.6228 6.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4464 -150.0975 -130.4178 -18.1189 -2.5765 -0.2804

JOB |

Energies

Energy Value Units
SCF Done: -1187.53289601 Eh
Zero-point correction 0.169142 Eh
Thermal correction to Energy 0.187019 Eh
Thermal correction to Enthalpy 0.187963 Eh
Thermal correction to Gibbs Free Energy 0.122452 Eh
Sum of electronic and zero-point Energies -1187.363754 Eh
Sum of electronic and thermal Energies -1187.345877 Eh
Sum of electronic and thermal Enthalpies -1187.344933 Eh
Sum of electronic and thermal Free Energies -1187.410444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6374 4.8983 0.4653 6.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1253 -149.6281 -130.2404 -18.4894 2.3526 -0.0098

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