GENERAL INFO

Title: 000253050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O
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: -419.998197961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4674 4.0643 -1.3786 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3847 -54.1681 -56.3410 -1.5523 1.1876 0.9826

JOB |

Energies

Energy Value Units
SCF Done: -419.998177777 Eh
Zero-point correction 0.176803 Eh
Thermal correction to Energy 0.188281 Eh
Thermal correction to Enthalpy 0.189225 Eh
Thermal correction to Gibbs Free Energy 0.137400 Eh
Sum of electronic and zero-point Energies -419.821375 Eh
Sum of electronic and thermal Energies -419.809897 Eh
Sum of electronic and thermal Enthalpies -419.808953 Eh
Sum of electronic and thermal Free Energies -419.860778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4544 4.2177 0.8177 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6482 -54.7669 -56.0015 1.3137 0.9605 -1.1974

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