GENERAL INFO

Title: 000282180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClF3O2S
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: -1654.65283333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5968 2.5988 4.5733 5.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9046 -107.7406 -111.3512 9.6394 -9.2407 1.3121

JOB |

Energies

Energy Value Units
SCF Done: -1654.65283528 Eh
Zero-point correction 0.154481 Eh
Thermal correction to Energy 0.171235 Eh
Thermal correction to Enthalpy 0.172179 Eh
Thermal correction to Gibbs Free Energy 0.105281 Eh
Sum of electronic and zero-point Energies -1654.498355 Eh
Sum of electronic and thermal Energies -1654.481600 Eh
Sum of electronic and thermal Enthalpies -1654.480656 Eh
Sum of electronic and thermal Free Energies -1654.547554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9393 2.4813 -4.4291 5.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0504 -108.0130 -113.1040 -10.2677 -5.5476 -3.3974

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