GENERAL INFO

Title: 000013613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 1
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: -419.951044752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3382 -1.1070 -2.2077 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5189 -52.3468 -54.6563 -1.8796 -4.7666 -0.7639

JOB |

Energies

Energy Value Units
SCF Done: -419.951111082 Eh
Zero-point correction 0.180724 Eh
Thermal correction to Energy 0.189357 Eh
Thermal correction to Enthalpy 0.190301 Eh
Thermal correction to Gibbs Free Energy 0.147384 Eh
Sum of electronic and zero-point Energies -419.770387 Eh
Sum of electronic and thermal Energies -419.761754 Eh
Sum of electronic and thermal Enthalpies -419.760810 Eh
Sum of electronic and thermal Free Energies -419.803727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5872 -0.5038 1.9029 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2556 -52.0151 -53.9235 -0.0377 -4.1292 -0.0136

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