GENERAL INFO

Title: 000134094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 F 3 S 1
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: -1504.49677939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6415 0.9347 1.2625 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4912 -92.4911 -95.1938 3.0432 4.5164 4.7016

JOB |

Energies

Energy Value Units
SCF Done: -1504.49675426 Eh
Zero-point correction 0.149013 Eh
Thermal correction to Energy 0.163140 Eh
Thermal correction to Enthalpy 0.164084 Eh
Thermal correction to Gibbs Free Energy 0.104329 Eh
Sum of electronic and zero-point Energies -1504.347741 Eh
Sum of electronic and thermal Energies -1504.333615 Eh
Sum of electronic and thermal Enthalpies -1504.332670 Eh
Sum of electronic and thermal Free Energies -1504.392425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6605 -0.1602 -1.5176 3.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9308 -95.7305 -91.8633 -0.5792 -4.3609 5.0186

Report data Creative Commons License
This HTML file Creative Commons License