GENERAL INFO

Title: 000292773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O2
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: -545.530123671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8269 -2.6686 -0.0354 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1488 -70.6336 -62.5869 3.0327 0.0629 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -545.530119133 Eh
Zero-point correction 0.107939 Eh
Thermal correction to Energy 0.116999 Eh
Thermal correction to Enthalpy 0.117943 Eh
Thermal correction to Gibbs Free Energy 0.073592 Eh
Sum of electronic and zero-point Energies -545.422180 Eh
Sum of electronic and thermal Energies -545.413120 Eh
Sum of electronic and thermal Enthalpies -545.412176 Eh
Sum of electronic and thermal Free Energies -545.456527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8740 2.5636 0.0013 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1831 -71.0734 -62.5799 2.4562 0.0018 0.0020

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