GENERAL INFO

Title: 000067931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 6 O 4 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: -1810.05411668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.4331 -0.0164 5.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1231 -108.6395 -109.7449 -0.0001 0.0119 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1810.05411664 Eh
Zero-point correction 0.064175 Eh
Thermal correction to Energy 0.079745 Eh
Thermal correction to Enthalpy 0.080690 Eh
Thermal correction to Gibbs Free Energy 0.019639 Eh
Sum of electronic and zero-point Energies -1809.989941 Eh
Sum of electronic and thermal Energies -1809.974371 Eh
Sum of electronic and thermal Enthalpies -1809.973427 Eh
Sum of electronic and thermal Free Energies -1810.034478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.4331 -0.0076 5.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1231 -108.0812 -109.7449 0.0000 0.0124 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License