GENERAL INFO

Title: 000022523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -567.623275302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9743 2.1652 -0.0005 8.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3680 -60.8020 -71.7449 -1.7320 -0.0045 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -567.623268353 Eh
Zero-point correction 0.129389 Eh
Thermal correction to Energy 0.138273 Eh
Thermal correction to Enthalpy 0.139217 Eh
Thermal correction to Gibbs Free Energy 0.094844 Eh
Sum of electronic and zero-point Energies -567.493879 Eh
Sum of electronic and thermal Energies -567.484995 Eh
Sum of electronic and thermal Enthalpies -567.484051 Eh
Sum of electronic and thermal Free Energies -567.528425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9978 2.0767 -0.0005 8.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5786 -60.8602 -71.7447 -1.9106 -0.0045 0.0010

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