GENERAL INFO

Title: 000241735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NO2S
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: -2024.03584213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1816 6.6797 2.0438 7.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4717 -142.1439 -133.7062 4.6095 -3.4341 -4.3528

JOB |

Energies

Energy Value Units
SCF Done: -2024.03577084 Eh
Zero-point correction 0.208202 Eh
Thermal correction to Energy 0.227320 Eh
Thermal correction to Enthalpy 0.228264 Eh
Thermal correction to Gibbs Free Energy 0.157457 Eh
Sum of electronic and zero-point Energies -2023.827569 Eh
Sum of electronic and thermal Energies -2023.808451 Eh
Sum of electronic and thermal Enthalpies -2023.807506 Eh
Sum of electronic and thermal Free Energies -2023.878314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7335 4.6842 5.4321 7.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9407 -133.8749 -140.3860 8.2939 1.8365 -5.0483

Report data Creative Commons License
This HTML file Creative Commons License