GENERAL INFO

Title: 000265949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166209
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: -648.834321080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5384 0.3354 -3.1921 3.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6013 -68.0153 -81.8744 -12.9439 10.9426 -3.3319

JOB |

Energies

Energy Value Units
SCF Done: -648.834305372 Eh
Zero-point correction 0.242398 Eh
Thermal correction to Energy 0.258326 Eh
Thermal correction to Enthalpy 0.259270 Eh
Thermal correction to Gibbs Free Energy 0.195349 Eh
Sum of electronic and zero-point Energies -648.591907 Eh
Sum of electronic and thermal Energies -648.575980 Eh
Sum of electronic and thermal Enthalpies -648.575035 Eh
Sum of electronic and thermal Free Energies -648.638957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 0.4830 3.1596 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9153 -68.0092 -82.1050 13.7285 10.0763 2.9233

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