GENERAL INFO

Title: 000271073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172330
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: -684.287991648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4639 -3.4979 -0.9664 5.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8264 -84.3306 -87.1056 -0.1515 -0.0437 -4.6470

JOB |

Energies

Energy Value Units
SCF Done: -684.287997759 Eh
Zero-point correction 0.190870 Eh
Thermal correction to Energy 0.203536 Eh
Thermal correction to Enthalpy 0.204481 Eh
Thermal correction to Gibbs Free Energy 0.151300 Eh
Sum of electronic and zero-point Energies -684.097128 Eh
Sum of electronic and thermal Energies -684.084461 Eh
Sum of electronic and thermal Enthalpies -684.083517 Eh
Sum of electronic and thermal Free Energies -684.136698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4063 3.5876 0.8331 5.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3290 -84.7081 -86.8055 0.1377 0.3424 -4.6421

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