GENERAL INFO

Title: 000123715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 5
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: -1044.70116235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3927 0.7414 -0.8539 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9724 -114.7935 -123.9014 -2.9687 -15.6227 2.7791

JOB |

Energies

Energy Value Units
SCF Done: -1044.70113589 Eh
Zero-point correction 0.295659 Eh
Thermal correction to Energy 0.316887 Eh
Thermal correction to Enthalpy 0.317831 Eh
Thermal correction to Gibbs Free Energy 0.242124 Eh
Sum of electronic and zero-point Energies -1044.405477 Eh
Sum of electronic and thermal Energies -1044.384249 Eh
Sum of electronic and thermal Enthalpies -1044.383305 Eh
Sum of electronic and thermal Free Energies -1044.459012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4527 -0.1512 0.7019 6.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8916 -115.5753 -123.3285 0.9785 15.1055 5.6363

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