GENERAL INFO

Title: 000246741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151479
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: -646.151142604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8118 -6.1846 2.0959 7.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4105 -76.6747 -82.9386 13.5799 -2.6700 0.8583

JOB |

Energies

Energy Value Units
SCF Done: -646.151148393 Eh
Zero-point correction 0.183725 Eh
Thermal correction to Energy 0.196058 Eh
Thermal correction to Enthalpy 0.197003 Eh
Thermal correction to Gibbs Free Energy 0.143862 Eh
Sum of electronic and zero-point Energies -645.967423 Eh
Sum of electronic and thermal Energies -645.955090 Eh
Sum of electronic and thermal Enthalpies -645.954146 Eh
Sum of electronic and thermal Free Energies -646.007286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2276 6.2265 -1.1669 7.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3313 -75.7328 -82.3071 -12.3724 0.1776 0.4550

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