GENERAL INFO

Title: 000225465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O
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: -569.813297319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7582 -1.2187 0.1668 5.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3628 -59.7359 -79.6457 -1.0244 -0.3242 -0.1326

JOB |

Energies

Energy Value Units
SCF Done: -569.813230438 Eh
Zero-point correction 0.158361 Eh
Thermal correction to Energy 0.168147 Eh
Thermal correction to Enthalpy 0.169091 Eh
Thermal correction to Gibbs Free Energy 0.123307 Eh
Sum of electronic and zero-point Energies -569.654870 Eh
Sum of electronic and thermal Energies -569.645084 Eh
Sum of electronic and thermal Enthalpies -569.644139 Eh
Sum of electronic and thermal Free Energies -569.689924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6399 -1.6898 0.0020 5.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7728 -60.0162 -79.6326 1.6055 -0.0099 -0.0027

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