GENERAL INFO

Title: 000229444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141580
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: -724.950699523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 -1.5586 -0.4350 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8361 -109.4578 -90.8501 4.5676 -0.1106 -3.5071

JOB |

Energies

Energy Value Units
SCF Done: -724.950668679 Eh
Zero-point correction 0.253309 Eh
Thermal correction to Energy 0.269875 Eh
Thermal correction to Enthalpy 0.270820 Eh
Thermal correction to Gibbs Free Energy 0.206805 Eh
Sum of electronic and zero-point Energies -724.697359 Eh
Sum of electronic and thermal Energies -724.680793 Eh
Sum of electronic and thermal Enthalpies -724.679849 Eh
Sum of electronic and thermal Free Energies -724.743863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 1.6005 0.3316 2.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6259 -109.8730 -90.4613 -4.3516 0.5037 -2.1701

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