GENERAL INFO

Title: 000151518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99354
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: -646.172449879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3707 -6.4779 0.0012 7.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7265 -74.9722 -86.7183 11.4239 -0.0151 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -646.172491303 Eh
Zero-point correction 0.184324 Eh
Thermal correction to Energy 0.196134 Eh
Thermal correction to Enthalpy 0.197078 Eh
Thermal correction to Gibbs Free Energy 0.146006 Eh
Sum of electronic and zero-point Energies -645.988167 Eh
Sum of electronic and thermal Energies -645.976358 Eh
Sum of electronic and thermal Enthalpies -645.975413 Eh
Sum of electronic and thermal Free Energies -646.026485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 -6.6333 0.0012 7.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2098 -76.8323 -86.7191 11.3370 -0.0133 0.0228

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