GENERAL INFO

Title: 000286538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191158
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: -646.224925990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9578 1.8354 2.6680 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7856 -64.8939 -82.6509 11.7571 11.7843 1.6675

JOB |

Energies

Energy Value Units
SCF Done: -646.224931961 Eh
Zero-point correction 0.185389 Eh
Thermal correction to Energy 0.197709 Eh
Thermal correction to Enthalpy 0.198653 Eh
Thermal correction to Gibbs Free Energy 0.145683 Eh
Sum of electronic and zero-point Energies -646.039543 Eh
Sum of electronic and thermal Energies -646.027223 Eh
Sum of electronic and thermal Enthalpies -646.026279 Eh
Sum of electronic and thermal Free Energies -646.079249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2739 2.3062 1.7889 4.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6994 -64.2589 -79.8488 12.8936 5.2220 0.9178

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