GENERAL INFO

Title: 000100724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 1 O 5 S 2
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: -1428.69674217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5061 -4.2768 -0.7736 7.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0205 -96.0954 -90.8097 0.1111 5.1194 7.5952

JOB |

Energies

Energy Value Units
SCF Done: -1428.69678825 Eh
Zero-point correction 0.138852 Eh
Thermal correction to Energy 0.154618 Eh
Thermal correction to Enthalpy 0.155563 Eh
Thermal correction to Gibbs Free Energy 0.094730 Eh
Sum of electronic and zero-point Energies -1428.557937 Eh
Sum of electronic and thermal Energies -1428.542170 Eh
Sum of electronic and thermal Enthalpies -1428.541226 Eh
Sum of electronic and thermal Free Energies -1428.602058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6607 -5.3007 1.0379 7.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1872 -97.0236 -86.8867 5.5686 4.3357 -6.1158

Report data Creative Commons License
This HTML file Creative Commons License