GENERAL INFO

Title: 000269244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O
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: -418.807825468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5142 0.1165 0.4882 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9879 -54.5678 -53.7706 -8.3750 2.0907 1.8914

JOB |

Energies

Energy Value Units
SCF Done: -418.807822349 Eh
Zero-point correction 0.156181 Eh
Thermal correction to Energy 0.165430 Eh
Thermal correction to Enthalpy 0.166374 Eh
Thermal correction to Gibbs Free Energy 0.121185 Eh
Sum of electronic and zero-point Energies -418.651642 Eh
Sum of electronic and thermal Energies -418.642393 Eh
Sum of electronic and thermal Enthalpies -418.641448 Eh
Sum of electronic and thermal Free Energies -418.686637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5195 0.1268 0.4457 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1570 -56.0225 -52.8860 -8.8467 0.2950 -1.2762

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