GENERAL INFO

Title: 000087982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -969.832769322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4729 4.9325 0.6029 7.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4514 -121.8194 -110.6590 -3.5319 4.7013 -5.3411

JOB |

Energies

Energy Value Units
SCF Done: -969.832728634 Eh
Zero-point correction 0.305645 Eh
Thermal correction to Energy 0.327587 Eh
Thermal correction to Enthalpy 0.328531 Eh
Thermal correction to Gibbs Free Energy 0.251300 Eh
Sum of electronic and zero-point Energies -969.527084 Eh
Sum of electronic and thermal Energies -969.505142 Eh
Sum of electronic and thermal Enthalpies -969.504198 Eh
Sum of electronic and thermal Free Energies -969.581429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6825 -3.5097 -3.1686 7.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4985 -111.4209 -118.6995 6.0752 -0.8291 -5.9601

Report data Creative Commons License
This HTML file Creative Commons License