GENERAL INFO

Title: 000281448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO3S2
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: -1722.50206337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3471 -2.8338 3.2547 9.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8839 -118.4637 -127.1495 17.1820 -8.1547 -3.6362

JOB |

Energies

Energy Value Units
SCF Done: -1722.50200687 Eh
Zero-point correction 0.162677 Eh
Thermal correction to Energy 0.182007 Eh
Thermal correction to Enthalpy 0.182951 Eh
Thermal correction to Gibbs Free Energy 0.111053 Eh
Sum of electronic and zero-point Energies -1722.339330 Eh
Sum of electronic and thermal Energies -1722.320000 Eh
Sum of electronic and thermal Enthalpies -1722.319056 Eh
Sum of electronic and thermal Free Energies -1722.390954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3606 -3.7547 2.0737 9.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5566 -124.6848 -120.0802 -13.4479 15.8346 -5.5613

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