GENERAL INFO

Title: 000073819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43109
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: -567.647733318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0203 -3.6763 -0.0101 7.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0793 -60.0200 -71.3866 -6.4473 -0.0200 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -567.647731840 Eh
Zero-point correction 0.127389 Eh
Thermal correction to Energy 0.136185 Eh
Thermal correction to Enthalpy 0.137129 Eh
Thermal correction to Gibbs Free Energy 0.093187 Eh
Sum of electronic and zero-point Energies -567.520343 Eh
Sum of electronic and thermal Energies -567.511547 Eh
Sum of electronic and thermal Enthalpies -567.510602 Eh
Sum of electronic and thermal Free Energies -567.554545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0362 3.6457 0.0090 7.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3814 -60.1474 -71.3866 6.3368 0.0171 -0.0031

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