GENERAL INFO

Title: 000296551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189660
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: -684.259487963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 -4.4063 0.0004 4.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6835 -102.1361 -88.0487 8.5655 -0.0020 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -684.259475539 Eh
Zero-point correction 0.188704 Eh
Thermal correction to Energy 0.201363 Eh
Thermal correction to Enthalpy 0.202307 Eh
Thermal correction to Gibbs Free Energy 0.149854 Eh
Sum of electronic and zero-point Energies -684.070771 Eh
Sum of electronic and thermal Energies -684.058112 Eh
Sum of electronic and thermal Enthalpies -684.057168 Eh
Sum of electronic and thermal Free Energies -684.109621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 4.3833 -0.0005 4.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0168 -102.1733 -88.0486 9.4318 0.0034 -0.0034

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