GENERAL INFO

Title: 000273269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3O3
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: -696.820817392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2340 3.0503 -0.1087 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9711 -76.0773 -80.0630 6.7472 9.1055 0.2679

JOB |

Energies

Energy Value Units
SCF Done: -696.820826974 Eh
Zero-point correction 0.124194 Eh
Thermal correction to Energy 0.136185 Eh
Thermal correction to Enthalpy 0.137129 Eh
Thermal correction to Gibbs Free Energy 0.084320 Eh
Sum of electronic and zero-point Energies -696.696633 Eh
Sum of electronic and thermal Energies -696.684642 Eh
Sum of electronic and thermal Enthalpies -696.683698 Eh
Sum of electronic and thermal Free Energies -696.736507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4101 2.5770 -1.2263 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8196 -77.4757 -79.2273 11.1966 1.9561 -0.2436

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