GENERAL INFO

Title: 000211505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3
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: -724.978414592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 0.9762 -1.5042 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7942 -97.9760 -88.1265 1.2848 4.2514 -1.4511

JOB |

Energies

Energy Value Units
SCF Done: -724.978429286 Eh
Zero-point correction 0.254316 Eh
Thermal correction to Energy 0.269718 Eh
Thermal correction to Enthalpy 0.270662 Eh
Thermal correction to Gibbs Free Energy 0.212510 Eh
Sum of electronic and zero-point Energies -724.724114 Eh
Sum of electronic and thermal Energies -724.708711 Eh
Sum of electronic and thermal Enthalpies -724.707767 Eh
Sum of electronic and thermal Free Energies -724.765920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5059 -0.9335 -1.5234 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6491 -98.1466 -88.2631 1.4288 -4.2478 1.1411

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