GENERAL INFO

Title: 000225402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134645
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: -696.860989360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8625 -1.0094 -0.0005 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5118 -65.3408 -79.2714 -6.6508 -0.0016 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -696.860990736 Eh
Zero-point correction 0.126911 Eh
Thermal correction to Energy 0.137249 Eh
Thermal correction to Enthalpy 0.138193 Eh
Thermal correction to Gibbs Free Energy 0.090261 Eh
Sum of electronic and zero-point Energies -696.734080 Eh
Sum of electronic and thermal Energies -696.723742 Eh
Sum of electronic and thermal Enthalpies -696.722797 Eh
Sum of electronic and thermal Free Energies -696.770730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8381 1.0762 0.0005 3.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1361 -65.0013 -79.2712 5.4776 0.0016 -0.0028

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