GENERAL INFO

Title: 000250991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4F5NS
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: -1106.03869068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4272 -1.3039 1.1058 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3988 -71.2284 -73.1443 -3.6787 4.0742 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1106.03869366 Eh
Zero-point correction 0.082771 Eh
Thermal correction to Energy 0.094737 Eh
Thermal correction to Enthalpy 0.095681 Eh
Thermal correction to Gibbs Free Energy 0.043282 Eh
Sum of electronic and zero-point Energies -1105.955923 Eh
Sum of electronic and thermal Energies -1105.943957 Eh
Sum of electronic and thermal Enthalpies -1105.943012 Eh
Sum of electronic and thermal Free Energies -1105.995412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3672 1.8818 -0.1752 5.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3018 -71.4328 -72.0883 -6.7168 -0.3698 -0.1291

Report data Creative Commons License
This HTML file Creative Commons License