GENERAL INFO

Title: 000236268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136530
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: -684.272117339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2162 -1.4300 -0.0003 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2695 -92.9935 -87.8401 10.1152 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -684.272104604 Eh
Zero-point correction 0.188378 Eh
Thermal correction to Energy 0.201533 Eh
Thermal correction to Enthalpy 0.202478 Eh
Thermal correction to Gibbs Free Energy 0.148479 Eh
Sum of electronic and zero-point Energies -684.083727 Eh
Sum of electronic and thermal Energies -684.070571 Eh
Sum of electronic and thermal Enthalpies -684.069627 Eh
Sum of electronic and thermal Free Energies -684.123625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2043 -1.4483 0.0003 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1698 -93.1200 -87.8399 -9.8754 0.0007 0.0014

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