GENERAL INFO

Title: 000032283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19637
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: -381.948593842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6849 1.6078 1.8097 2.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6235 -52.9771 -48.0491 -0.9664 -0.9146 -2.0150

JOB |

Energies

Energy Value Units
SCF Done: -381.948581000 Eh
Zero-point correction 0.172772 Eh
Thermal correction to Energy 0.182994 Eh
Thermal correction to Enthalpy 0.183938 Eh
Thermal correction to Gibbs Free Energy 0.137053 Eh
Sum of electronic and zero-point Energies -381.775809 Eh
Sum of electronic and thermal Energies -381.765587 Eh
Sum of electronic and thermal Enthalpies -381.764643 Eh
Sum of electronic and thermal Free Energies -381.811528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3569 2.0573 1.4035 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0716 -53.9240 -47.1344 -1.8417 -0.8083 -0.6409

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