GENERAL INFO

Title: 000223265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O3
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: -698.033770888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5095 3.2465 0.0319 5.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0795 -73.3512 -80.0818 11.7778 -0.6985 -1.8155

JOB |

Energies

Energy Value Units
SCF Done: -698.033782142 Eh
Zero-point correction 0.145754 Eh
Thermal correction to Energy 0.158738 Eh
Thermal correction to Enthalpy 0.159682 Eh
Thermal correction to Gibbs Free Energy 0.106345 Eh
Sum of electronic and zero-point Energies -697.888028 Eh
Sum of electronic and thermal Energies -697.875044 Eh
Sum of electronic and thermal Enthalpies -697.874100 Eh
Sum of electronic and thermal Free Energies -697.927437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4216 3.3645 -0.0696 5.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7723 -72.9538 -79.9707 10.1825 -0.8279 -1.9854

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