GENERAL INFO

Title: 000229866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141280
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: -648.838979110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5373 -3.2370 -1.1064 4.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4560 -73.1958 -82.8569 4.9715 5.0588 -0.8981

JOB |

Energies

Energy Value Units
SCF Done: -648.838937849 Eh
Zero-point correction 0.242055 Eh
Thermal correction to Energy 0.257923 Eh
Thermal correction to Enthalpy 0.258867 Eh
Thermal correction to Gibbs Free Energy 0.196264 Eh
Sum of electronic and zero-point Energies -648.596883 Eh
Sum of electronic and thermal Energies -648.581015 Eh
Sum of electronic and thermal Enthalpies -648.580071 Eh
Sum of electronic and thermal Free Energies -648.642674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6130 -3.3438 0.3665 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3533 -75.7665 -80.5454 6.7175 2.6367 -4.0984

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