GENERAL INFO

Title: 000236212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.294953785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2623 3.9457 1.3160 4.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7342 -80.4854 -87.6077 1.5089 9.4658 6.6560

JOB |

Energies

Energy Value Units
SCF Done: -684.294919983 Eh
Zero-point correction 0.192527 Eh
Thermal correction to Energy 0.204815 Eh
Thermal correction to Enthalpy 0.205759 Eh
Thermal correction to Gibbs Free Energy 0.152025 Eh
Sum of electronic and zero-point Energies -684.102392 Eh
Sum of electronic and thermal Energies -684.090105 Eh
Sum of electronic and thermal Enthalpies -684.089161 Eh
Sum of electronic and thermal Free Energies -684.142895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3755 -4.0292 0.8750 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7704 -78.9315 -88.9046 1.7569 -9.0116 -5.9750

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