GENERAL INFO

Title: 000078502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53050
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: -567.623417560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2226 0.9754 -0.0011 7.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5698 -57.9498 -71.7419 7.5171 0.0027 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -567.623421033 Eh
Zero-point correction 0.129324 Eh
Thermal correction to Energy 0.138213 Eh
Thermal correction to Enthalpy 0.139157 Eh
Thermal correction to Gibbs Free Energy 0.094792 Eh
Sum of electronic and zero-point Energies -567.494097 Eh
Sum of electronic and thermal Energies -567.485208 Eh
Sum of electronic and thermal Enthalpies -567.484264 Eh
Sum of electronic and thermal Free Energies -567.528629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2290 -0.9268 0.0011 7.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6467 -58.1027 -71.7419 -7.4957 -0.0025 -0.0032

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