GENERAL INFO

Title: 000255131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4ClF7O2S
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: -2089.44107477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5866 4.9664 -0.4943 6.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3522 -134.7086 -138.2436 -7.1270 0.2558 2.9518

JOB |

Energies

Energy Value Units
SCF Done: -2089.44102199 Eh
Zero-point correction 0.126397 Eh
Thermal correction to Energy 0.147276 Eh
Thermal correction to Enthalpy 0.148220 Eh
Thermal correction to Gibbs Free Energy 0.071246 Eh
Sum of electronic and zero-point Energies -2089.314625 Eh
Sum of electronic and thermal Energies -2089.293746 Eh
Sum of electronic and thermal Enthalpies -2089.292802 Eh
Sum of electronic and thermal Free Energies -2089.369776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3824 -4.8075 -1.7926 6.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2800 -137.2249 -134.3632 4.7924 3.1938 4.9477

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