GENERAL INFO

Title: 000212484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O2
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: -457.075203268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 -0.0294 0.4916 1.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0225 -57.1793 -53.7755 2.4205 -0.4534 2.5400

JOB |

Energies

Energy Value Units
SCF Done: -457.075227338 Eh
Zero-point correction 0.176469 Eh
Thermal correction to Energy 0.187759 Eh
Thermal correction to Enthalpy 0.188703 Eh
Thermal correction to Gibbs Free Energy 0.139167 Eh
Sum of electronic and zero-point Energies -456.898759 Eh
Sum of electronic and thermal Energies -456.887468 Eh
Sum of electronic and thermal Enthalpies -456.886524 Eh
Sum of electronic and thermal Free Energies -456.936060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 0.2757 0.4254 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8384 -53.4372 -57.4575 1.5386 -1.4160 2.3263

Report data Creative Commons License
This HTML file Creative Commons License