GENERAL INFO

Title: 000161920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 4 O 4 S 1
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: -2453.05657018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8435 2.3292 -0.5564 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4808 -166.2865 -179.2818 17.9686 8.1913 -0.9392

JOB |

Energies

Energy Value Units
SCF Done: -2453.05659754 Eh
Zero-point correction 0.256653 Eh
Thermal correction to Energy 0.282582 Eh
Thermal correction to Enthalpy 0.283527 Eh
Thermal correction to Gibbs Free Energy 0.198257 Eh
Sum of electronic and zero-point Energies -2452.799944 Eh
Sum of electronic and thermal Energies -2452.774015 Eh
Sum of electronic and thermal Enthalpies -2452.773071 Eh
Sum of electronic and thermal Free Energies -2452.858341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7421 -2.3860 0.7778 3.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8562 -164.8136 -178.3568 -19.1585 -6.7896 -1.3519

Report data Creative Commons License
This HTML file Creative Commons License