GENERAL INFO

Title: 000280188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5N3O8
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: -1148.65282357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3022 -0.7195 0.2123 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0023 -123.5545 -116.0302 9.1706 -0.9863 0.2279

JOB |

Energies

Energy Value Units
SCF Done: -1148.65280236 Eh
Zero-point correction 0.156937 Eh
Thermal correction to Energy 0.174591 Eh
Thermal correction to Enthalpy 0.175536 Eh
Thermal correction to Gibbs Free Energy 0.109660 Eh
Sum of electronic and zero-point Energies -1148.495865 Eh
Sum of electronic and thermal Energies -1148.478211 Eh
Sum of electronic and thermal Enthalpies -1148.477267 Eh
Sum of electronic and thermal Free Energies -1148.543143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3335 0.5585 -0.2074 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3129 -124.4696 -116.0516 -10.0799 1.1200 0.4136

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