GENERAL INFO

Title: 000222599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132501
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: -684.285599593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 1.7199 0.7446 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8063 -79.3676 -88.6341 10.9647 6.1756 4.8641

JOB |

Energies

Energy Value Units
SCF Done: -684.285569576 Eh
Zero-point correction 0.191606 Eh
Thermal correction to Energy 0.204464 Eh
Thermal correction to Enthalpy 0.205409 Eh
Thermal correction to Gibbs Free Energy 0.151607 Eh
Sum of electronic and zero-point Energies -684.093964 Eh
Sum of electronic and thermal Energies -684.081105 Eh
Sum of electronic and thermal Enthalpies -684.080161 Eh
Sum of electronic and thermal Free Energies -684.133963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1779 1.8545 0.0064 2.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0401 -78.1144 -90.8479 12.3274 -0.0169 0.0232

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