GENERAL INFO

Title: 000074645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41984
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: -567.687626371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9493 -1.1924 0.0006 3.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3500 -79.5591 -67.6048 5.4923 -0.0028 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -567.687624283 Eh
Zero-point correction 0.128506 Eh
Thermal correction to Energy 0.138487 Eh
Thermal correction to Enthalpy 0.139431 Eh
Thermal correction to Gibbs Free Energy 0.092512 Eh
Sum of electronic and zero-point Energies -567.559118 Eh
Sum of electronic and thermal Energies -567.549137 Eh
Sum of electronic and thermal Enthalpies -567.548193 Eh
Sum of electronic and thermal Free Energies -567.595113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9176 -1.2680 -0.0006 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6216 -79.8898 -67.6048 -4.8099 -0.0029 -0.0033

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