GENERAL INFO

Title: 000293840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14FNO4S
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: -1393.96859567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4683 -4.7357 -2.2058 9.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9238 -122.6877 -136.0611 -14.1692 -4.7083 7.4756

JOB |

Energies

Energy Value Units
SCF Done: -1393.96867513 Eh
Zero-point correction 0.256836 Eh
Thermal correction to Energy 0.277660 Eh
Thermal correction to Enthalpy 0.278604 Eh
Thermal correction to Gibbs Free Energy 0.204122 Eh
Sum of electronic and zero-point Energies -1393.711839 Eh
Sum of electronic and thermal Energies -1393.691016 Eh
Sum of electronic and thermal Enthalpies -1393.690071 Eh
Sum of electronic and thermal Free Energies -1393.764553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5774 5.0197 -0.4794 9.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3429 -118.1121 -139.6626 11.2634 -2.7678 0.3885

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