GENERAL INFO

Title: 000231553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139968
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: -533.028772105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5490 -0.0150 -0.0002 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8392 -54.3877 -73.6828 -0.1513 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -533.028771893 Eh
Zero-point correction 0.175628 Eh
Thermal correction to Energy 0.186155 Eh
Thermal correction to Enthalpy 0.187100 Eh
Thermal correction to Gibbs Free Energy 0.139983 Eh
Sum of electronic and zero-point Energies -532.853144 Eh
Sum of electronic and thermal Energies -532.842616 Eh
Sum of electronic and thermal Enthalpies -532.841672 Eh
Sum of electronic and thermal Free Energies -532.888789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5491 -0.0001 0.0002 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5594 -54.3868 -73.6829 -0.0016 0.0004 -0.0004

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