GENERAL INFO

Title: 000087602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55774
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: -491.486037072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0698 0.8028 0.0242 7.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2866 -56.7180 -57.6263 0.1430 -0.2200 0.1040

JOB |

Energies

Energy Value Units
SCF Done: -491.486013078 Eh
Zero-point correction 0.114838 Eh
Thermal correction to Energy 0.123659 Eh
Thermal correction to Enthalpy 0.124603 Eh
Thermal correction to Gibbs Free Energy 0.079847 Eh
Sum of electronic and zero-point Energies -491.371175 Eh
Sum of electronic and thermal Energies -491.362354 Eh
Sum of electronic and thermal Enthalpies -491.361410 Eh
Sum of electronic and thermal Free Energies -491.406166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1017 -0.4392 0.0454 7.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3148 -56.7617 -57.6241 0.2760 0.2139 -0.0924

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