GENERAL INFO

Title: 000273080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170754
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: -648.835513297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6479 -2.2906 -0.9672 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9874 -76.7856 -83.5327 -2.7933 3.0388 -2.7963

JOB |

Energies

Energy Value Units
SCF Done: -648.835525395 Eh
Zero-point correction 0.242214 Eh
Thermal correction to Energy 0.258236 Eh
Thermal correction to Enthalpy 0.259181 Eh
Thermal correction to Gibbs Free Energy 0.196243 Eh
Sum of electronic and zero-point Energies -648.593311 Eh
Sum of electronic and thermal Energies -648.577289 Eh
Sum of electronic and thermal Enthalpies -648.576345 Eh
Sum of electronic and thermal Free Energies -648.639282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7688 2.2030 -0.9569 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5407 -76.6622 -82.5982 -2.0499 -2.8031 4.0600

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