GENERAL INFO

Title: 000281605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O3
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: -648.833420588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -1.6219 4.4083 4.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9300 -83.2173 -79.0355 -0.0893 -3.3654 4.9688

JOB |

Energies

Energy Value Units
SCF Done: -648.833448351 Eh
Zero-point correction 0.243198 Eh
Thermal correction to Energy 0.258921 Eh
Thermal correction to Enthalpy 0.259866 Eh
Thermal correction to Gibbs Free Energy 0.195834 Eh
Sum of electronic and zero-point Energies -648.590250 Eh
Sum of electronic and thermal Energies -648.574527 Eh
Sum of electronic and thermal Enthalpies -648.573583 Eh
Sum of electronic and thermal Free Energies -648.637614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 0.3598 -4.6529 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3607 -80.3252 -81.9401 0.6240 4.3324 5.2983

Report data Creative Commons License
This HTML file Creative Commons License