GENERAL INFO

Title: 000220185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133649
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: -495.135318143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3378 3.8841 0.3784 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6505 -65.0201 -60.4383 -1.3493 -1.1952 0.2003

JOB |

Energies

Energy Value Units
SCF Done: -495.135314887 Eh
Zero-point correction 0.180515 Eh
Thermal correction to Energy 0.192675 Eh
Thermal correction to Enthalpy 0.193619 Eh
Thermal correction to Gibbs Free Energy 0.140957 Eh
Sum of electronic and zero-point Energies -494.954800 Eh
Sum of electronic and thermal Energies -494.942640 Eh
Sum of electronic and thermal Enthalpies -494.941695 Eh
Sum of electronic and thermal Free Energies -494.994358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3445 -3.8845 -0.3678 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6437 -65.3198 -60.4092 1.3918 1.3385 0.2713

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