GENERAL INFO

Title: 000250990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F5S2
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: -1448.74935486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2587 0.9351 -0.6433 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5655 -79.1470 -78.6659 -3.8805 -0.0849 0.1250

JOB |

Energies

Energy Value Units
SCF Done: -1448.74938704 Eh
Zero-point correction 0.068786 Eh
Thermal correction to Energy 0.080925 Eh
Thermal correction to Enthalpy 0.081869 Eh
Thermal correction to Gibbs Free Energy 0.028902 Eh
Sum of electronic and zero-point Energies -1448.680601 Eh
Sum of electronic and thermal Energies -1448.668462 Eh
Sum of electronic and thermal Enthalpies -1448.667518 Eh
Sum of electronic and thermal Free Energies -1448.720485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2375 -0.6611 -1.0176 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6315 -79.7819 -78.2535 -2.2756 -1.5269 0.4140

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