GENERAL INFO

Title: 000221044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132930
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: -646.162186404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0164 1.4824 0.9687 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9407 -79.6907 -84.0437 1.9518 4.5134 0.7816

JOB |

Energies

Energy Value Units
SCF Done: -646.162188129 Eh
Zero-point correction 0.182723 Eh
Thermal correction to Energy 0.195159 Eh
Thermal correction to Enthalpy 0.196104 Eh
Thermal correction to Gibbs Free Energy 0.143662 Eh
Sum of electronic and zero-point Energies -645.979466 Eh
Sum of electronic and thermal Energies -645.967029 Eh
Sum of electronic and thermal Enthalpies -645.966085 Eh
Sum of electronic and thermal Free Energies -646.018526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 1.4910 -0.9504 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1998 -79.6171 -84.0693 -1.7978 4.3600 -0.7303

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