GENERAL INFO

Title: 000288068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.162267705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8030 0.4499 -0.9541 1.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8416 -63.7727 -61.1292 9.7151 -3.5513 0.5556

JOB |

Energies

Energy Value Units
SCF Done: -495.162259001 Eh
Zero-point correction 0.185014 Eh
Thermal correction to Energy 0.195280 Eh
Thermal correction to Enthalpy 0.196224 Eh
Thermal correction to Gibbs Free Energy 0.149467 Eh
Sum of electronic and zero-point Energies -494.977245 Eh
Sum of electronic and thermal Energies -494.966979 Eh
Sum of electronic and thermal Enthalpies -494.966035 Eh
Sum of electronic and thermal Free Energies -495.012792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 0.8902 -0.5643 1.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7740 -63.5292 -61.4333 10.0698 2.0366 -1.0491

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