GENERAL INFO

Title: 000258588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160895
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: -646.091179804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 4.2935 -3.3882 5.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6058 -75.4111 -84.4613 1.5613 9.7887 2.9290

JOB |

Energies

Energy Value Units
SCF Done: -646.091185701 Eh
Zero-point correction 0.180462 Eh
Thermal correction to Energy 0.194245 Eh
Thermal correction to Enthalpy 0.195189 Eh
Thermal correction to Gibbs Free Energy 0.138498 Eh
Sum of electronic and zero-point Energies -645.910724 Eh
Sum of electronic and thermal Energies -645.896941 Eh
Sum of electronic and thermal Enthalpies -645.895997 Eh
Sum of electronic and thermal Free Energies -645.952687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6689 4.3367 -3.4244 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4452 -75.4417 -85.3605 3.2460 10.6259 2.0764

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