GENERAL INFO

Title: 000245192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO2S
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: -1988.54291036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0369 -0.4897 -1.3462 2.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6647 -134.2842 -129.4434 -4.5571 -7.5541 2.1125

JOB |

Energies

Energy Value Units
SCF Done: -1988.54296038 Eh
Zero-point correction 0.251610 Eh
Thermal correction to Energy 0.271268 Eh
Thermal correction to Enthalpy 0.272212 Eh
Thermal correction to Gibbs Free Energy 0.198188 Eh
Sum of electronic and zero-point Energies -1988.291350 Eh
Sum of electronic and thermal Energies -1988.271692 Eh
Sum of electronic and thermal Enthalpies -1988.270748 Eh
Sum of electronic and thermal Free Energies -1988.344773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0642 0.5811 1.2642 2.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4433 -135.2847 -127.6684 -3.1834 -7.2569 0.1264

Report data Creative Commons License
This HTML file Creative Commons License