GENERAL INFO

Title: 000186162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 Cl 3 N 2 O 5 S 2
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: -3291.50890850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4645 -2.7314 -2.2009 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7748 -211.9250 -228.0629 -24.0845 12.2131 -4.9358

JOB |

Energies

Energy Value Units
SCF Done: -3291.50894053 Eh
Zero-point correction 0.280759 Eh
Thermal correction to Energy 0.311253 Eh
Thermal correction to Enthalpy 0.312197 Eh
Thermal correction to Gibbs Free Energy 0.211843 Eh
Sum of electronic and zero-point Energies -3291.228182 Eh
Sum of electronic and thermal Energies -3291.197688 Eh
Sum of electronic and thermal Enthalpies -3291.196744 Eh
Sum of electronic and thermal Free Energies -3291.297098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7432 3.2796 -0.3030 4.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2777 -226.5769 -212.5409 6.1367 -26.4591 -8.2821

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