GENERAL INFO

Title: 000248478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150542
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: -684.173145575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9177 5.5421 0.0157 8.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0150 -74.0907 -91.0300 7.2941 -0.7467 1.6956

JOB |

Energies

Energy Value Units
SCF Done: -684.173178117 Eh
Zero-point correction 0.190119 Eh
Thermal correction to Energy 0.202703 Eh
Thermal correction to Enthalpy 0.203647 Eh
Thermal correction to Gibbs Free Energy 0.150218 Eh
Sum of electronic and zero-point Energies -683.983059 Eh
Sum of electronic and thermal Energies -683.970475 Eh
Sum of electronic and thermal Enthalpies -683.969531 Eh
Sum of electronic and thermal Free Energies -684.022960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0192 5.4131 -0.0033 8.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7445 -73.7229 -91.0910 -6.1505 -0.0223 -0.0589

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