GENERAL INFO

Title: 000255243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N3O2
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: -1582.14080665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4619 0.8558 0.1816 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2132 -115.5264 -106.6196 -4.3330 -1.3822 0.0961

JOB |

Energies

Energy Value Units
SCF Done: -1582.14074715 Eh
Zero-point correction 0.175455 Eh
Thermal correction to Energy 0.191009 Eh
Thermal correction to Enthalpy 0.191954 Eh
Thermal correction to Gibbs Free Energy 0.129363 Eh
Sum of electronic and zero-point Energies -1581.965292 Eh
Sum of electronic and thermal Energies -1581.949738 Eh
Sum of electronic and thermal Enthalpies -1581.948794 Eh
Sum of electronic and thermal Free Energies -1582.011384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3237 -1.2861 0.2244 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2748 -114.0286 -106.6048 -6.0166 1.2634 -0.2933

Report data Creative Commons License
This HTML file Creative Commons License