GENERAL INFO

Title: 000227096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO5S
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: -1237.10371150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5983 2.8451 -2.6943 4.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0937 -100.7348 -105.1748 -13.8610 -12.3638 -0.7912

JOB |

Energies

Energy Value Units
SCF Done: -1237.10369628 Eh
Zero-point correction 0.156918 Eh
Thermal correction to Energy 0.173527 Eh
Thermal correction to Enthalpy 0.174471 Eh
Thermal correction to Gibbs Free Energy 0.109061 Eh
Sum of electronic and zero-point Energies -1236.946778 Eh
Sum of electronic and thermal Energies -1236.930169 Eh
Sum of electronic and thermal Enthalpies -1236.929225 Eh
Sum of electronic and thermal Free Energies -1236.994635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5077 2.2251 3.2964 4.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7395 -100.7520 -103.7579 16.6093 -8.5192 0.8241

Report data Creative Commons License
This HTML file Creative Commons License