GENERAL INFO

Title: 000012194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -381.968434730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.1965 -0.0027 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3490 -47.2281 -50.9758 0.0011 0.0005 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -381.968434726 Eh
Zero-point correction 0.172732 Eh
Thermal correction to Energy 0.180637 Eh
Thermal correction to Enthalpy 0.181582 Eh
Thermal correction to Gibbs Free Energy 0.140233 Eh
Sum of electronic and zero-point Energies -381.795703 Eh
Sum of electronic and thermal Energies -381.787797 Eh
Sum of electronic and thermal Enthalpies -381.786853 Eh
Sum of electronic and thermal Free Energies -381.828202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -4.1965 0.0027 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3490 -46.7424 -50.9758 0.0030 -0.0005 0.0000

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