GENERAL INFO

Title: 000259156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160437
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: -569.864610354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9646 0.8829 0.1233 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9715 -73.3912 -78.8265 13.4988 -0.3653 1.7410

JOB |

Energies

Energy Value Units
SCF Done: -569.864618719 Eh
Zero-point correction 0.159231 Eh
Thermal correction to Energy 0.169186 Eh
Thermal correction to Enthalpy 0.170130 Eh
Thermal correction to Gibbs Free Energy 0.122599 Eh
Sum of electronic and zero-point Energies -569.705387 Eh
Sum of electronic and thermal Energies -569.695433 Eh
Sum of electronic and thermal Enthalpies -569.694488 Eh
Sum of electronic and thermal Free Energies -569.742020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9692 0.8707 0.0107 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8041 -72.9809 -79.1013 -13.2573 -1.3298 -1.5465

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