GENERAL INFO

Title: 000247966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.122974271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0911 -3.4276 -0.6803 6.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1411 -68.8274 -85.5017 0.3585 -2.6334 -1.6320

JOB |

Energies

Energy Value Units
SCF Done: -646.122955134 Eh
Zero-point correction 0.185282 Eh
Thermal correction to Energy 0.197210 Eh
Thermal correction to Enthalpy 0.198155 Eh
Thermal correction to Gibbs Free Energy 0.144937 Eh
Sum of electronic and zero-point Energies -645.937674 Eh
Sum of electronic and thermal Energies -645.925745 Eh
Sum of electronic and thermal Enthalpies -645.924800 Eh
Sum of electronic and thermal Free Energies -645.978018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2425 3.1777 -0.7414 6.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8245 -68.7664 -85.5636 -1.3896 2.5468 1.5411

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