GENERAL INFO

Title: 000230773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140529
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: -684.272275047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1702 2.9546 0.3906 3.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5146 -72.0665 -90.3644 6.6300 2.0688 2.6988

JOB |

Energies

Energy Value Units
SCF Done: -684.272279489 Eh
Zero-point correction 0.190391 Eh
Thermal correction to Energy 0.203510 Eh
Thermal correction to Enthalpy 0.204454 Eh
Thermal correction to Gibbs Free Energy 0.150262 Eh
Sum of electronic and zero-point Energies -684.081888 Eh
Sum of electronic and thermal Energies -684.068769 Eh
Sum of electronic and thermal Enthalpies -684.067825 Eh
Sum of electronic and thermal Free Energies -684.122017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 2.6821 -0.0399 3.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1666 -73.0470 -90.8097 6.6461 -0.0615 0.2518

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