GENERAL INFO

Title: 000234594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138084
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: -545.685583827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4249 0.8323 -0.0007 5.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7706 -51.7162 -65.2767 -12.9298 -0.0087 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -545.685586791 Eh
Zero-point correction 0.112696 Eh
Thermal correction to Energy 0.120929 Eh
Thermal correction to Enthalpy 0.121873 Eh
Thermal correction to Gibbs Free Energy 0.079664 Eh
Sum of electronic and zero-point Energies -545.572891 Eh
Sum of electronic and thermal Energies -545.564658 Eh
Sum of electronic and thermal Enthalpies -545.563714 Eh
Sum of electronic and thermal Free Energies -545.605923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4593 -0.5622 -0.0007 5.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2591 -53.0175 -65.2765 -14.0135 0.0089 -0.0012

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