GENERAL INFO

Title: 000093193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59453
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: -419.957915422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6972 -1.1223 1.5730 5.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1552 -53.2806 -54.1191 3.8937 -3.3400 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -419.957976374 Eh
Zero-point correction 0.179700 Eh
Thermal correction to Energy 0.188594 Eh
Thermal correction to Enthalpy 0.189538 Eh
Thermal correction to Gibbs Free Energy 0.146180 Eh
Sum of electronic and zero-point Energies -419.778276 Eh
Sum of electronic and thermal Energies -419.769382 Eh
Sum of electronic and thermal Enthalpies -419.768438 Eh
Sum of electronic and thermal Free Energies -419.811796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8478 1.0052 1.1337 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5234 -53.0899 -53.4304 3.7692 2.0819 -0.5481

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