GENERAL INFO

Title: 000253691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158157
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: -684.220775841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7759 0.3676 0.8136 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8221 -103.5353 -90.8904 4.1796 -1.2053 6.7649

JOB |

Energies

Energy Value Units
SCF Done: -684.220775732 Eh
Zero-point correction 0.189405 Eh
Thermal correction to Energy 0.202574 Eh
Thermal correction to Enthalpy 0.203518 Eh
Thermal correction to Gibbs Free Energy 0.149250 Eh
Sum of electronic and zero-point Energies -684.031371 Eh
Sum of electronic and thermal Energies -684.018202 Eh
Sum of electronic and thermal Enthalpies -684.017258 Eh
Sum of electronic and thermal Free Energies -684.071526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7596 -0.1055 0.9375 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6532 -106.0803 -88.1426 4.9034 0.7590 -2.2952

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