GENERAL INFO

Title: 000083457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2
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: -646.094941371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2736 2.1519 -1.4549 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4990 -67.3329 -84.8310 -1.8794 0.9344 -6.8145

JOB |

Energies

Energy Value Units
SCF Done: -646.094941011 Eh
Zero-point correction 0.181618 Eh
Thermal correction to Energy 0.193651 Eh
Thermal correction to Enthalpy 0.194595 Eh
Thermal correction to Gibbs Free Energy 0.143822 Eh
Sum of electronic and zero-point Energies -645.913323 Eh
Sum of electronic and thermal Energies -645.901290 Eh
Sum of electronic and thermal Enthalpies -645.900346 Eh
Sum of electronic and thermal Free Energies -645.951119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 2.1766 -1.4254 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4301 -67.1328 -85.0807 -1.8549 0.9440 -6.5323

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