GENERAL INFO

Title: 000124572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 2
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: -457.108266753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -0.9339 1.3601 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2968 -55.8661 -55.4360 5.7553 0.4397 4.6947

JOB |

Energies

Energy Value Units
SCF Done: -457.108256850 Eh
Zero-point correction 0.177083 Eh
Thermal correction to Energy 0.188227 Eh
Thermal correction to Enthalpy 0.189171 Eh
Thermal correction to Gibbs Free Energy 0.139469 Eh
Sum of electronic and zero-point Energies -456.931174 Eh
Sum of electronic and thermal Energies -456.920030 Eh
Sum of electronic and thermal Enthalpies -456.919086 Eh
Sum of electronic and thermal Free Energies -456.968788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 0.8094 -1.4406 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9518 -54.2279 -56.4595 -5.5026 0.4665 4.7930

Report data Creative Commons License
This HTML file Creative Commons License