GENERAL INFO

Title: 000224995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13F4O3PS2
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: -2035.74215640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 0.3224 2.5033 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9709 -112.5744 -134.5444 -2.5507 1.7736 3.0322

JOB |

Energies

Energy Value Units
SCF Done: -2035.74204188 Eh
Zero-point correction 0.206901 Eh
Thermal correction to Energy 0.228402 Eh
Thermal correction to Enthalpy 0.229347 Eh
Thermal correction to Gibbs Free Energy 0.153818 Eh
Sum of electronic and zero-point Energies -2035.535141 Eh
Sum of electronic and thermal Energies -2035.513640 Eh
Sum of electronic and thermal Enthalpies -2035.512695 Eh
Sum of electronic and thermal Free Energies -2035.588224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1175 2.1669 -2.0757 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7826 -114.2855 -132.7644 0.2697 3.1434 4.2243

Report data Creative Commons License
This HTML file Creative Commons License