GENERAL INFO

Title: 000243034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148021
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: -646.050152267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8330 -2.7939 1.6630 9.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0459 -75.9880 -83.4936 15.8011 6.3968 2.0395

JOB |

Energies

Energy Value Units
SCF Done: -646.050193613 Eh
Zero-point correction 0.182226 Eh
Thermal correction to Energy 0.194543 Eh
Thermal correction to Enthalpy 0.195487 Eh
Thermal correction to Gibbs Free Energy 0.143720 Eh
Sum of electronic and zero-point Energies -645.867968 Eh
Sum of electronic and thermal Energies -645.855650 Eh
Sum of electronic and thermal Enthalpies -645.854706 Eh
Sum of electronic and thermal Free Energies -645.906474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0423 2.2488 -1.3289 9.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2731 -73.7360 -83.8506 -14.7464 -6.4233 1.9302

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