GENERAL INFO

Title: 000267934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4FNO5S
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: -1158.63194300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 3.5709 0.5448 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9683 -89.8620 -90.1709 -0.2888 0.9827 0.0961

JOB |

Energies

Energy Value Units
SCF Done: -1158.63195071 Eh
Zero-point correction 0.102343 Eh
Thermal correction to Energy 0.115192 Eh
Thermal correction to Enthalpy 0.116136 Eh
Thermal correction to Gibbs Free Energy 0.061676 Eh
Sum of electronic and zero-point Energies -1158.529608 Eh
Sum of electronic and thermal Energies -1158.516759 Eh
Sum of electronic and thermal Enthalpies -1158.515815 Eh
Sum of electronic and thermal Free Energies -1158.570275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9607 3.5016 -0.5771 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4174 -89.5685 -90.1600 1.7819 0.6249 -0.1047

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