GENERAL INFO

Title: 000283957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.957881378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 3.4870 1.5359 4.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2237 -66.8980 -74.9473 7.4953 -1.6829 -1.1208

JOB |

Energies

Energy Value Units
SCF Done: -532.957865818 Eh
Zero-point correction 0.173272 Eh
Thermal correction to Energy 0.184500 Eh
Thermal correction to Enthalpy 0.185444 Eh
Thermal correction to Gibbs Free Energy 0.135665 Eh
Sum of electronic and zero-point Energies -532.784593 Eh
Sum of electronic and thermal Energies -532.773366 Eh
Sum of electronic and thermal Enthalpies -532.772422 Eh
Sum of electronic and thermal Free Energies -532.822201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 -3.9256 -0.3907 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1805 -69.1031 -73.3329 -7.2479 -0.1515 -1.8163

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