GENERAL INFO

Title: 000047084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 1 O 1 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: -1166.50108305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1036 2.4456 -3.6628 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1172 -71.7792 -67.8936 3.1910 10.3352 1.4791

JOB |

Energies

Energy Value Units
SCF Done: -1166.50107342 Eh
Zero-point correction 0.134492 Eh
Thermal correction to Energy 0.146019 Eh
Thermal correction to Enthalpy 0.146963 Eh
Thermal correction to Gibbs Free Energy 0.094614 Eh
Sum of electronic and zero-point Energies -1166.366582 Eh
Sum of electronic and thermal Energies -1166.355055 Eh
Sum of electronic and thermal Enthalpies -1166.354110 Eh
Sum of electronic and thermal Free Energies -1166.406460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6178 -4.0733 -2.1476 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4751 -72.7479 -68.7426 -2.3069 -9.3639 1.3339

Report data Creative Commons License
This HTML file Creative Commons License