GENERAL INFO

Title: 000283521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178436
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: -646.195695153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 3.8469 -1.6238 4.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3671 -69.7798 -88.1373 13.2862 -10.5089 4.8405

JOB |

Energies

Energy Value Units
SCF Done: -646.195673061 Eh
Zero-point correction 0.183943 Eh
Thermal correction to Energy 0.196663 Eh
Thermal correction to Enthalpy 0.197607 Eh
Thermal correction to Gibbs Free Energy 0.143678 Eh
Sum of electronic and zero-point Energies -646.011730 Eh
Sum of electronic and thermal Energies -645.999010 Eh
Sum of electronic and thermal Enthalpies -645.998066 Eh
Sum of electronic and thermal Free Energies -646.051995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 -3.8785 2.0713 4.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5431 -75.0554 -85.7840 -14.9168 11.9511 2.4572

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