GENERAL INFO

Title: 000244143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.177606430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 -3.1552 0.7556 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5522 -80.0852 -89.9260 10.7594 -8.5641 7.8976

JOB |

Energies

Energy Value Units
SCF Done: -646.177617255 Eh
Zero-point correction 0.183684 Eh
Thermal correction to Energy 0.196782 Eh
Thermal correction to Enthalpy 0.197726 Eh
Thermal correction to Gibbs Free Energy 0.140985 Eh
Sum of electronic and zero-point Energies -645.993933 Eh
Sum of electronic and thermal Energies -645.980835 Eh
Sum of electronic and thermal Enthalpies -645.979891 Eh
Sum of electronic and thermal Free Energies -646.036632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1427 -2.9960 -1.0327 3.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0716 -86.1969 -80.3635 15.7995 -2.9669 6.3787

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