GENERAL INFO

Title: 000245659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO2S
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: -1989.57104025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0575 -0.4877 -3.7407 6.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9679 -143.2655 -134.9806 6.3777 1.9287 -9.8116

JOB |

Energies

Energy Value Units
SCF Done: -1989.57105686 Eh
Zero-point correction 0.269293 Eh
Thermal correction to Energy 0.289814 Eh
Thermal correction to Enthalpy 0.290758 Eh
Thermal correction to Gibbs Free Energy 0.217201 Eh
Sum of electronic and zero-point Energies -1989.301764 Eh
Sum of electronic and thermal Energies -1989.281243 Eh
Sum of electronic and thermal Enthalpies -1989.280299 Eh
Sum of electronic and thermal Free Energies -1989.353856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8315 1.2126 3.8714 6.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4565 -147.2444 -131.1452 -6.6393 1.7074 -8.6510

Report data Creative Commons License
This HTML file Creative Commons License