GENERAL INFO

Title: 000075603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47940
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: -1886.67363758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 -5.8377 -0.3414 5.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6818 -98.1232 -110.1514 0.4121 1.0095 -0.9408

JOB |

Energies

Energy Value Units
SCF Done: -1886.67361984 Eh
Zero-point correction 0.094930 Eh
Thermal correction to Energy 0.109952 Eh
Thermal correction to Enthalpy 0.110896 Eh
Thermal correction to Gibbs Free Energy 0.049908 Eh
Sum of electronic and zero-point Energies -1886.578690 Eh
Sum of electronic and thermal Energies -1886.563668 Eh
Sum of electronic and thermal Enthalpies -1886.562724 Eh
Sum of electronic and thermal Free Energies -1886.623712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 5.8487 -0.0320 5.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3490 -96.1943 -110.2697 2.6216 -2.5832 1.0923

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