GENERAL INFO

Title: 000188064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118094
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: -419.894055715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 -0.0880 -2.9751 3.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9123 -51.9725 -59.9763 0.5390 5.8414 -0.2617

JOB |

Energies

Energy Value Units
SCF Done: -419.894038468 Eh
Zero-point correction 0.179641 Eh
Thermal correction to Energy 0.188301 Eh
Thermal correction to Enthalpy 0.189245 Eh
Thermal correction to Gibbs Free Energy 0.146916 Eh
Sum of electronic and zero-point Energies -419.714398 Eh
Sum of electronic and thermal Energies -419.705738 Eh
Sum of electronic and thermal Enthalpies -419.704793 Eh
Sum of electronic and thermal Free Energies -419.747123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0550 -0.0002 -2.9832 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8942 -51.9819 -60.0480 -0.0021 -5.8828 0.0057

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