GENERAL INFO

Title: 000292127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClF3NOS
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: -1673.00422402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4197 -0.3081 2.3619 4.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3329 -124.1607 -101.6777 -3.2863 -1.2479 -3.3724

JOB |

Energies

Energy Value Units
SCF Done: -1673.00415321 Eh
Zero-point correction 0.173051 Eh
Thermal correction to Energy 0.189439 Eh
Thermal correction to Enthalpy 0.190383 Eh
Thermal correction to Gibbs Free Energy 0.125537 Eh
Sum of electronic and zero-point Energies -1672.831103 Eh
Sum of electronic and thermal Energies -1672.814714 Eh
Sum of electronic and thermal Enthalpies -1672.813770 Eh
Sum of electronic and thermal Free Energies -1672.878616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3371 0.7835 -2.3696 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0625 -123.0036 -102.6967 1.7054 3.0121 -5.2478

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