GENERAL INFO

Title: 000271580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.155149817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7571 2.4695 3.4373 7.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9100 -83.6554 -83.2916 10.7308 9.8917 -2.0815

JOB |

Energies

Energy Value Units
SCF Done: -684.155153053 Eh
Zero-point correction 0.190369 Eh
Thermal correction to Energy 0.202795 Eh
Thermal correction to Enthalpy 0.203740 Eh
Thermal correction to Gibbs Free Energy 0.148934 Eh
Sum of electronic and zero-point Energies -683.964784 Eh
Sum of electronic and thermal Energies -683.952358 Eh
Sum of electronic and thermal Enthalpies -683.951413 Eh
Sum of electronic and thermal Free Energies -684.006219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7288 4.2779 0.0161 7.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2476 -85.9781 -81.7431 -14.4535 -3.5745 -2.6600

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