GENERAL INFO

Title: 000136411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 3
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: -565.351836606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7248 -0.0333 0.0501 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9200 -65.6162 -63.5816 0.0378 0.0563 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -565.351835868 Eh
Zero-point correction 0.096029 Eh
Thermal correction to Energy 0.104709 Eh
Thermal correction to Enthalpy 0.105653 Eh
Thermal correction to Gibbs Free Energy 0.062573 Eh
Sum of electronic and zero-point Energies -565.255807 Eh
Sum of electronic and thermal Energies -565.247127 Eh
Sum of electronic and thermal Enthalpies -565.246183 Eh
Sum of electronic and thermal Free Energies -565.289263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7250 0.0331 -0.0008 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2748 -65.6176 -63.5811 0.0330 -0.0054 0.0074

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