GENERAL INFO

Title: 000235259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3N2O3S
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: -1340.53408062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 2.2320 -3.4306 4.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4008 -104.0795 -107.4429 -10.7147 -16.6552 0.3031

JOB |

Energies

Energy Value Units
SCF Done: -1340.53403088 Eh
Zero-point correction 0.150525 Eh
Thermal correction to Energy 0.167667 Eh
Thermal correction to Enthalpy 0.168611 Eh
Thermal correction to Gibbs Free Energy 0.102284 Eh
Sum of electronic and zero-point Energies -1340.383506 Eh
Sum of electronic and thermal Energies -1340.366364 Eh
Sum of electronic and thermal Enthalpies -1340.365420 Eh
Sum of electronic and thermal Free Energies -1340.431747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 2.8781 2.9092 4.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3713 -104.4404 -108.2805 7.6285 -18.4530 -0.9020

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