GENERAL INFO

Title: 000069210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2
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: -495.209796011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.3064 0.0001 0.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3623 -60.7454 -67.6978 0.0553 -8.3969 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -495.209801756 Eh
Zero-point correction 0.183746 Eh
Thermal correction to Energy 0.195517 Eh
Thermal correction to Enthalpy 0.196461 Eh
Thermal correction to Gibbs Free Energy 0.144266 Eh
Sum of electronic and zero-point Energies -495.026056 Eh
Sum of electronic and thermal Energies -495.014285 Eh
Sum of electronic and thermal Enthalpies -495.013341 Eh
Sum of electronic and thermal Free Energies -495.065535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0019 0.3061 0.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0607 -68.9992 -60.8138 -6.0950 -0.0132 -0.0254

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