GENERAL INFO

Title: 000211805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125684
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: -648.738705937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 -2.1049 0.7527 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4193 -72.8879 -79.9581 7.5370 0.4558 -2.1022

JOB |

Energies

Energy Value Units
SCF Done: -648.738702427 Eh
Zero-point correction 0.243349 Eh
Thermal correction to Energy 0.257518 Eh
Thermal correction to Enthalpy 0.258462 Eh
Thermal correction to Gibbs Free Energy 0.201052 Eh
Sum of electronic and zero-point Energies -648.495354 Eh
Sum of electronic and thermal Energies -648.481185 Eh
Sum of electronic and thermal Enthalpies -648.480240 Eh
Sum of electronic and thermal Free Energies -648.537650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7416 2.0575 0.9358 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9515 -73.9626 -79.6482 8.3424 0.6291 2.3628

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