GENERAL INFO

Title: 000116012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 2
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: -490.294502133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0196 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9830 -66.0242 -52.6202 0.0946 -0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -490.294502126 Eh
Zero-point correction 0.088196 Eh
Thermal correction to Energy 0.097645 Eh
Thermal correction to Enthalpy 0.098589 Eh
Thermal correction to Gibbs Free Energy 0.052233 Eh
Sum of electronic and zero-point Energies -490.206306 Eh
Sum of electronic and thermal Energies -490.196857 Eh
Sum of electronic and thermal Enthalpies -490.195913 Eh
Sum of electronic and thermal Free Energies -490.242269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0196 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9834 -66.0239 -52.6204 0.0376 -0.0002 0.0015

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