GENERAL INFO

Title: 000299286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2NO2S
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: -1946.89209952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7659 -6.2314 1.5653 6.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5505 -143.2577 -121.2871 9.1005 -6.7912 -6.7872

JOB |

Energies

Energy Value Units
SCF Done: -1946.89209340 Eh
Zero-point correction 0.176316 Eh
Thermal correction to Energy 0.192843 Eh
Thermal correction to Enthalpy 0.193787 Eh
Thermal correction to Gibbs Free Energy 0.129987 Eh
Sum of electronic and zero-point Energies -1946.715778 Eh
Sum of electronic and thermal Energies -1946.699250 Eh
Sum of electronic and thermal Enthalpies -1946.698306 Eh
Sum of electronic and thermal Free Energies -1946.762106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 6.2117 1.8156 6.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1594 -130.8722 -120.7352 21.8579 2.9912 8.0175

Report data Creative Commons License
This HTML file Creative Commons License