GENERAL INFO

Title: 000217638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132516
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: -532.977832180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 1.4738 0.2475 3.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9632 -67.0868 -70.4576 6.2347 0.6149 -2.6406

JOB |

Energies

Energy Value Units
SCF Done: -532.977832822 Eh
Zero-point correction 0.175786 Eh
Thermal correction to Energy 0.186184 Eh
Thermal correction to Enthalpy 0.187128 Eh
Thermal correction to Gibbs Free Energy 0.139385 Eh
Sum of electronic and zero-point Energies -532.802047 Eh
Sum of electronic and thermal Energies -532.791649 Eh
Sum of electronic and thermal Enthalpies -532.790705 Eh
Sum of electronic and thermal Free Energies -532.838448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6150 -1.6406 0.2623 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8093 -68.2138 -70.4674 6.6745 -0.5121 2.8062

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