GENERAL INFO

Title: 000214370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20ClN3O4
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: -1393.21291832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7120 -2.4321 -0.6836 5.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9676 -136.5920 -126.9894 2.0066 11.8687 9.4662

JOB |

Energies

Energy Value Units
SCF Done: -1393.21301293 Eh
Zero-point correction 0.322846 Eh
Thermal correction to Energy 0.344546 Eh
Thermal correction to Enthalpy 0.345491 Eh
Thermal correction to Gibbs Free Energy 0.266846 Eh
Sum of electronic and zero-point Energies -1392.890167 Eh
Sum of electronic and thermal Energies -1392.868467 Eh
Sum of electronic and thermal Enthalpies -1392.867522 Eh
Sum of electronic and thermal Free Energies -1392.946166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9010 -1.4981 -1.5238 5.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9912 -120.1232 -139.3427 -6.6007 7.3884 -7.8831

Report data Creative Commons License
This HTML file Creative Commons License