GENERAL INFO

Title: 000273023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170794
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: -495.129412646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5067 0.9761 0.2650 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2827 -56.1991 -64.8507 -4.9917 -1.7088 0.1625

JOB |

Energies

Energy Value Units
SCF Done: -495.129425469 Eh
Zero-point correction 0.184921 Eh
Thermal correction to Energy 0.194853 Eh
Thermal correction to Enthalpy 0.195798 Eh
Thermal correction to Gibbs Free Energy 0.149970 Eh
Sum of electronic and zero-point Energies -494.944504 Eh
Sum of electronic and thermal Energies -494.934572 Eh
Sum of electronic and thermal Enthalpies -494.933628 Eh
Sum of electronic and thermal Free Energies -494.979455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4590 -1.0196 -0.3538 1.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7054 -56.5389 -65.1105 4.9407 1.0926 -0.4227

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