GENERAL INFO

Title: 000260348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl2N2O3
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: -1448.63576899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0308 3.7122 -1.8026 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2092 -78.8728 -82.3860 8.7633 2.0502 -3.1553

JOB |

Energies

Energy Value Units
SCF Done: -1448.63578285 Eh
Zero-point correction 0.119016 Eh
Thermal correction to Energy 0.131048 Eh
Thermal correction to Enthalpy 0.131992 Eh
Thermal correction to Gibbs Free Energy 0.080197 Eh
Sum of electronic and zero-point Energies -1448.516766 Eh
Sum of electronic and thermal Energies -1448.504735 Eh
Sum of electronic and thermal Enthalpies -1448.503791 Eh
Sum of electronic and thermal Free Energies -1448.555586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 3.8439 -2.7524 5.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6871 -77.2292 -82.2876 6.2393 2.2116 -3.4540

Report data Creative Commons License
This HTML file Creative Commons License