GENERAL INFO

Title: 000228234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142519
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: -495.182877175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7587 -5.7784 2.9966 7.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8263 -62.9657 -62.2616 6.5650 -5.2008 1.1022

JOB |

Energies

Energy Value Units
SCF Done: -495.182861115 Eh
Zero-point correction 0.181267 Eh
Thermal correction to Energy 0.193574 Eh
Thermal correction to Enthalpy 0.194518 Eh
Thermal correction to Gibbs Free Energy 0.141071 Eh
Sum of electronic and zero-point Energies -495.001594 Eh
Sum of electronic and thermal Energies -494.989288 Eh
Sum of electronic and thermal Enthalpies -494.988343 Eh
Sum of electronic and thermal Free Energies -495.041790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3223 6.0372 -3.0023 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7772 -65.6586 -61.4213 -6.5663 5.6937 1.3857

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