GENERAL INFO

Title: 000292504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181083
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: -684.257450336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 -1.2567 1.1363 2.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4156 -85.0386 -91.3347 2.0578 3.6981 0.7038

JOB |

Energies

Energy Value Units
SCF Done: -684.257443666 Eh
Zero-point correction 0.189637 Eh
Thermal correction to Energy 0.202356 Eh
Thermal correction to Enthalpy 0.203300 Eh
Thermal correction to Gibbs Free Energy 0.147045 Eh
Sum of electronic and zero-point Energies -684.067806 Eh
Sum of electronic and thermal Energies -684.055087 Eh
Sum of electronic and thermal Enthalpies -684.054143 Eh
Sum of electronic and thermal Free Energies -684.110398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0297 -1.6142 -0.6183 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3600 -86.1191 -89.9656 -1.3646 4.3163 -2.7708

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