GENERAL INFO

Title: 000067900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1195.25637364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 1.0452 0.0041 1.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6370 -45.7069 -48.6437 0.2463 0.0002 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1195.25637395 Eh
Zero-point correction 0.014040 Eh
Thermal correction to Energy 0.020649 Eh
Thermal correction to Enthalpy 0.021593 Eh
Thermal correction to Gibbs Free Energy -0.018323 Eh
Sum of electronic and zero-point Energies -1195.242334 Eh
Sum of electronic and thermal Energies -1195.235725 Eh
Sum of electronic and thermal Enthalpies -1195.234781 Eh
Sum of electronic and thermal Free Energies -1195.274697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 1.0493 -0.0001 1.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9489 -45.9095 -48.6437 -0.2614 0.0006 0.0006

Report data Creative Commons License
This HTML file Creative Commons License