GENERAL INFO

Title: 000224016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131342
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: -684.284128259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8808 -2.2567 0.0025 2.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0738 -79.2169 -90.6313 -1.1273 -0.0022 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -684.284137185 Eh
Zero-point correction 0.190365 Eh
Thermal correction to Energy 0.202317 Eh
Thermal correction to Enthalpy 0.203261 Eh
Thermal correction to Gibbs Free Energy 0.152190 Eh
Sum of electronic and zero-point Energies -684.093772 Eh
Sum of electronic and thermal Energies -684.081820 Eh
Sum of electronic and thermal Enthalpies -684.080876 Eh
Sum of electronic and thermal Free Energies -684.131948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 -2.4695 0.0004 2.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3990 -79.3730 -90.6305 -0.9822 0.0014 0.0001

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