GENERAL INFO

Title: 000224996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14F3O3PS2
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: -1936.60086839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4732 -1.2640 0.9491 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5224 -112.2410 -123.5967 3.5453 -5.6941 1.4165

JOB |

Energies

Energy Value Units
SCF Done: -1936.60086064 Eh
Zero-point correction 0.214140 Eh
Thermal correction to Energy 0.235416 Eh
Thermal correction to Enthalpy 0.236361 Eh
Thermal correction to Gibbs Free Energy 0.161575 Eh
Sum of electronic and zero-point Energies -1936.386721 Eh
Sum of electronic and thermal Energies -1936.365444 Eh
Sum of electronic and thermal Enthalpies -1936.364500 Eh
Sum of electronic and thermal Free Energies -1936.439286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6737 0.1452 1.0222 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2693 -109.3739 -123.5063 3.9202 -5.5491 -1.1972

Report data Creative Commons License
This HTML file Creative Commons License