GENERAL INFO

Title: 000061191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -491.480387476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5147 2.0740 0.3203 4.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9360 -50.6040 -60.6587 2.8043 0.8157 0.3722

JOB |

Energies

Energy Value Units
SCF Done: -491.480381207 Eh
Zero-point correction 0.116635 Eh
Thermal correction to Energy 0.124879 Eh
Thermal correction to Enthalpy 0.125823 Eh
Thermal correction to Gibbs Free Energy 0.082547 Eh
Sum of electronic and zero-point Energies -491.363746 Eh
Sum of electronic and thermal Energies -491.355502 Eh
Sum of electronic and thermal Enthalpies -491.354558 Eh
Sum of electronic and thermal Free Energies -491.397834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4568 -2.2191 -0.0122 4.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7815 -50.7642 -60.6235 -3.0601 -0.0367 -0.0279

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