GENERAL INFO

Title: 000272016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14FNO2S
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: -1358.05843559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4948 0.7427 0.1303 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9289 -129.5647 -142.7051 12.5132 11.1366 4.3927

JOB |

Energies

Energy Value Units
SCF Done: -1358.05844354 Eh
Zero-point correction 0.269280 Eh
Thermal correction to Energy 0.287809 Eh
Thermal correction to Enthalpy 0.288753 Eh
Thermal correction to Gibbs Free Energy 0.220243 Eh
Sum of electronic and zero-point Energies -1357.789163 Eh
Sum of electronic and thermal Energies -1357.770635 Eh
Sum of electronic and thermal Enthalpies -1357.769691 Eh
Sum of electronic and thermal Free Energies -1357.838200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5348 0.3689 -0.3886 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3595 -131.3992 -141.8578 -15.2696 9.2065 -1.2440

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