GENERAL INFO

Title: 000167834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1
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: -571.001908925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7552 -2.5453 0.7060 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9044 -70.4224 -79.5445 0.7861 5.4964 0.6322

JOB |

Energies

Energy Value Units
SCF Done: -571.001870172 Eh
Zero-point correction 0.179819 Eh
Thermal correction to Energy 0.191048 Eh
Thermal correction to Enthalpy 0.191992 Eh
Thermal correction to Gibbs Free Energy 0.143105 Eh
Sum of electronic and zero-point Energies -570.822051 Eh
Sum of electronic and thermal Energies -570.810822 Eh
Sum of electronic and thermal Enthalpies -570.809878 Eh
Sum of electronic and thermal Free Energies -570.858765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9036 -2.4456 -0.6740 3.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0935 -70.4746 -79.6990 -1.3788 5.1744 -1.0633

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