GENERAL INFO

Title: 000294615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186093
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: -532.961035024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7067 1.9913 3.9952 8.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9089 -65.0861 -73.8291 1.0731 2.8111 1.7948

JOB |

Energies

Energy Value Units
SCF Done: -532.961052601 Eh
Zero-point correction 0.173926 Eh
Thermal correction to Energy 0.185314 Eh
Thermal correction to Enthalpy 0.186258 Eh
Thermal correction to Gibbs Free Energy 0.135948 Eh
Sum of electronic and zero-point Energies -532.787126 Eh
Sum of electronic and thermal Energies -532.775738 Eh
Sum of electronic and thermal Enthalpies -532.774794 Eh
Sum of electronic and thermal Free Energies -532.825105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9546 4.0505 0.3670 8.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7395 -67.6223 -71.0688 2.8420 3.2154 -4.7375

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