GENERAL INFO

Title: 000232022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139500
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: -684.195154852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0245 1.2970 0.0014 9.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3604 -72.4079 -90.9937 -5.9555 0.0044 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -684.195119881 Eh
Zero-point correction 0.190321 Eh
Thermal correction to Energy 0.203141 Eh
Thermal correction to Enthalpy 0.204085 Eh
Thermal correction to Gibbs Free Energy 0.150470 Eh
Sum of electronic and zero-point Energies -684.004799 Eh
Sum of electronic and thermal Energies -683.991979 Eh
Sum of electronic and thermal Enthalpies -683.991034 Eh
Sum of electronic and thermal Free Energies -684.044650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1169 -0.0349 0.0014 9.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4832 -74.3910 -90.9916 -7.5331 -0.0058 0.0092

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