GENERAL INFO

Title: 000078250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53243
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: -567.695920228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 -1.8041 -0.0001 3.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2560 -63.0514 -71.5328 4.6292 -0.0038 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -567.695909218 Eh
Zero-point correction 0.129637 Eh
Thermal correction to Energy 0.138733 Eh
Thermal correction to Enthalpy 0.139677 Eh
Thermal correction to Gibbs Free Energy 0.094838 Eh
Sum of electronic and zero-point Energies -567.566273 Eh
Sum of electronic and thermal Energies -567.557176 Eh
Sum of electronic and thermal Enthalpies -567.556232 Eh
Sum of electronic and thermal Free Energies -567.601071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0135 1.7172 0.0006 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5523 -63.3304 -71.5327 -4.5651 0.0018 -0.0011

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