GENERAL INFO

Title: 000253409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N3O3
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: -1657.31940391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3503 -1.9664 1.0834 4.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4987 -107.7162 -115.6988 0.0697 -1.5504 -4.2932

JOB |

Energies

Energy Value Units
SCF Done: -1657.31940016 Eh
Zero-point correction 0.176756 Eh
Thermal correction to Energy 0.194212 Eh
Thermal correction to Enthalpy 0.195156 Eh
Thermal correction to Gibbs Free Energy 0.128889 Eh
Sum of electronic and zero-point Energies -1657.142644 Eh
Sum of electronic and thermal Energies -1657.125189 Eh
Sum of electronic and thermal Enthalpies -1657.124244 Eh
Sum of electronic and thermal Free Energies -1657.190511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3559 -1.1494 -1.9177 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7514 -110.4043 -113.2419 0.6815 -1.7097 5.2867

Report data Creative Commons License
This HTML file Creative Commons License