GENERAL INFO

Title: 000272434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.901913422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4838 3.4751 -0.0005 4.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9666 -73.0961 -85.1387 8.1369 -0.0023 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -644.901911757 Eh
Zero-point correction 0.161741 Eh
Thermal correction to Energy 0.171950 Eh
Thermal correction to Enthalpy 0.172894 Eh
Thermal correction to Gibbs Free Energy 0.125119 Eh
Sum of electronic and zero-point Energies -644.740171 Eh
Sum of electronic and thermal Energies -644.729962 Eh
Sum of electronic and thermal Enthalpies -644.729018 Eh
Sum of electronic and thermal Free Energies -644.776793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5006 3.4582 0.0005 4.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6592 -72.8665 -85.1386 -7.7782 -0.0028 -0.0061

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