GENERAL INFO

Title: 000299330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188131
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: -495.157645556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9776 -0.4850 0.1761 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9442 -64.6905 -60.2484 1.5292 0.4803 0.4167

JOB |

Energies

Energy Value Units
SCF Done: -495.157633645 Eh
Zero-point correction 0.180995 Eh
Thermal correction to Energy 0.193285 Eh
Thermal correction to Enthalpy 0.194229 Eh
Thermal correction to Gibbs Free Energy 0.141234 Eh
Sum of electronic and zero-point Energies -494.976638 Eh
Sum of electronic and thermal Energies -494.964349 Eh
Sum of electronic and thermal Enthalpies -494.963404 Eh
Sum of electronic and thermal Free Energies -495.016400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9719 0.5527 0.0793 4.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9354 -64.7742 -60.2302 1.1160 -0.0877 -0.1654

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