GENERAL INFO

Title: 000245657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2FNO2S
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: -2010.21378921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8313 1.4659 -4.6635 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8185 -124.3368 -127.6800 -5.6311 10.0265 -14.5111

JOB |

Energies

Energy Value Units
SCF Done: -2010.21377530 Eh
Zero-point correction 0.206773 Eh
Thermal correction to Energy 0.225236 Eh
Thermal correction to Enthalpy 0.226180 Eh
Thermal correction to Gibbs Free Energy 0.157201 Eh
Sum of electronic and zero-point Energies -2010.007002 Eh
Sum of electronic and thermal Energies -2009.988539 Eh
Sum of electronic and thermal Enthalpies -2009.987595 Eh
Sum of electronic and thermal Free Energies -2010.056574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 0.0929 -5.0093 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3301 -134.6522 -119.0187 -1.6010 -10.8681 11.3783

Report data Creative Commons License
This HTML file Creative Commons License