GENERAL INFO

Title: 000255122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3O2S
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: -1233.45916692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8001 1.7617 -1.5024 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5042 -100.2616 -103.7152 3.6788 4.5865 -1.1239

JOB |

Energies

Energy Value Units
SCF Done: -1233.45917090 Eh
Zero-point correction 0.168587 Eh
Thermal correction to Energy 0.184696 Eh
Thermal correction to Enthalpy 0.185640 Eh
Thermal correction to Gibbs Free Energy 0.122566 Eh
Sum of electronic and zero-point Energies -1233.290584 Eh
Sum of electronic and thermal Energies -1233.274475 Eh
Sum of electronic and thermal Enthalpies -1233.273531 Eh
Sum of electronic and thermal Free Energies -1233.336605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 2.2537 -1.7534 3.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5809 -99.3717 -103.0225 3.8401 4.5416 -0.0565

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