GENERAL INFO

Title: 000298336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2N2O3
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: -1489.11062356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 1.7492 -1.1743 2.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6659 -95.5979 -93.8764 -11.7916 8.7829 5.5810

JOB |

Energies

Energy Value Units
SCF Done: -1489.11060367 Eh
Zero-point correction 0.169282 Eh
Thermal correction to Energy 0.184273 Eh
Thermal correction to Enthalpy 0.185217 Eh
Thermal correction to Gibbs Free Energy 0.122857 Eh
Sum of electronic and zero-point Energies -1488.941322 Eh
Sum of electronic and thermal Energies -1488.926330 Eh
Sum of electronic and thermal Enthalpies -1488.925386 Eh
Sum of electronic and thermal Free Energies -1488.987747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 1.8952 -1.0781 2.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3832 -95.1907 -91.6657 -14.0875 8.6616 3.9744

Report data Creative Commons License
This HTML file Creative Commons License