GENERAL INFO

Title: 000142729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76143
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: -495.160145426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7400 -2.0684 0.7601 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8579 -61.6773 -60.0278 5.7514 2.8726 -1.0636

JOB |

Energies

Energy Value Units
SCF Done: -495.160114857 Eh
Zero-point correction 0.185631 Eh
Thermal correction to Energy 0.195887 Eh
Thermal correction to Enthalpy 0.196831 Eh
Thermal correction to Gibbs Free Energy 0.149622 Eh
Sum of electronic and zero-point Energies -494.974484 Eh
Sum of electronic and thermal Energies -494.964228 Eh
Sum of electronic and thermal Enthalpies -494.963284 Eh
Sum of electronic and thermal Free Energies -495.010493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7030 -2.1127 -0.7211 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6073 -61.9327 -60.0892 -5.5297 2.9299 1.1185

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