GENERAL INFO

Title: 000294263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190130
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: -646.207909495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6256 3.4180 -0.1266 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8188 -75.0659 -86.4726 -12.7729 0.5331 -0.4978

JOB |

Energies

Energy Value Units
SCF Done: -646.207908915 Eh
Zero-point correction 0.185076 Eh
Thermal correction to Energy 0.197541 Eh
Thermal correction to Enthalpy 0.198485 Eh
Thermal correction to Gibbs Free Energy 0.145588 Eh
Sum of electronic and zero-point Energies -646.022833 Eh
Sum of electronic and thermal Energies -646.010368 Eh
Sum of electronic and thermal Enthalpies -646.009424 Eh
Sum of electronic and thermal Free Energies -646.062321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 -3.3949 -0.0149 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5561 -75.5163 -86.4939 11.8999 0.0559 -0.0086

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