GENERAL INFO

Title: 000121737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1 O 4 S 2
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: -1886.67458505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1520 -0.0040 1.0584 1.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2010 -99.5146 -110.2542 0.0363 -1.2590 0.0537

JOB |

Energies

Energy Value Units
SCF Done: -1886.67457683 Eh
Zero-point correction 0.095058 Eh
Thermal correction to Energy 0.110043 Eh
Thermal correction to Enthalpy 0.110987 Eh
Thermal correction to Gibbs Free Energy 0.050271 Eh
Sum of electronic and zero-point Energies -1886.579518 Eh
Sum of electronic and thermal Energies -1886.564534 Eh
Sum of electronic and thermal Enthalpies -1886.563590 Eh
Sum of electronic and thermal Free Energies -1886.624306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 0.0821 -1.0629 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9568 -99.5758 -110.1592 0.2734 -3.5224 0.8092

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