GENERAL INFO

Title: 000092980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59605
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: -420.030783926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 -0.6389 -2.8976 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5879 -52.2483 -57.7020 4.3010 11.5694 0.2642

JOB |

Energies

Energy Value Units
SCF Done: -420.030778427 Eh
Zero-point correction 0.182308 Eh
Thermal correction to Energy 0.191243 Eh
Thermal correction to Enthalpy 0.192188 Eh
Thermal correction to Gibbs Free Energy 0.148047 Eh
Sum of electronic and zero-point Energies -419.848471 Eh
Sum of electronic and thermal Energies -419.839535 Eh
Sum of electronic and thermal Enthalpies -419.838591 Eh
Sum of electronic and thermal Free Energies -419.882731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.0655 -2.9830 3.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7848 -52.7283 -57.9834 1.4135 -12.0518 -0.9676

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