GENERAL INFO

Title: 000192746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -532.991592780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5093 -0.6179 -1.5347 4.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0541 -62.4789 -70.3969 3.0096 4.2539 2.8610

JOB |

Energies

Energy Value Units
SCF Done: -532.991600661 Eh
Zero-point correction 0.177060 Eh
Thermal correction to Energy 0.186734 Eh
Thermal correction to Enthalpy 0.187679 Eh
Thermal correction to Gibbs Free Energy 0.142132 Eh
Sum of electronic and zero-point Energies -532.814540 Eh
Sum of electronic and thermal Energies -532.804866 Eh
Sum of electronic and thermal Enthalpies -532.803922 Eh
Sum of electronic and thermal Free Energies -532.849469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6040 0.8850 1.0453 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5637 -62.3078 -70.2598 -4.1449 -2.5872 2.1059

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