GENERAL INFO

Title: 000262482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168388
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: -684.233002308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9478 0.3722 -1.0418 1.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1349 -86.1431 -91.2462 10.0317 -6.3023 6.4141

JOB |

Energies

Energy Value Units
SCF Done: -684.232987838 Eh
Zero-point correction 0.190574 Eh
Thermal correction to Energy 0.202216 Eh
Thermal correction to Enthalpy 0.203161 Eh
Thermal correction to Gibbs Free Energy 0.150815 Eh
Sum of electronic and zero-point Energies -684.042414 Eh
Sum of electronic and thermal Energies -684.030771 Eh
Sum of electronic and thermal Enthalpies -684.029827 Eh
Sum of electronic and thermal Free Energies -684.082173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 0.6456 0.9184 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2345 -90.1781 -87.3205 -11.3953 -3.6410 -6.5416

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