GENERAL INFO

Title: 000248926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150184
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: -545.646749338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0676 -1.4656 0.0003 8.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1273 -64.9565 -62.1674 1.3683 0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -545.646763038 Eh
Zero-point correction 0.109474 Eh
Thermal correction to Energy 0.119347 Eh
Thermal correction to Enthalpy 0.120291 Eh
Thermal correction to Gibbs Free Energy 0.073785 Eh
Sum of electronic and zero-point Energies -545.537289 Eh
Sum of electronic and thermal Energies -545.527416 Eh
Sum of electronic and thermal Enthalpies -545.526472 Eh
Sum of electronic and thermal Free Energies -545.572978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1209 -1.1351 0.0003 8.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6142 -64.8160 -62.1677 1.1400 0.0002 -0.0007

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