GENERAL INFO

Title: 000270640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O3S
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: -1372.96720011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0736 2.5348 -0.8009 12.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7865 -131.6549 -126.8866 26.7433 -9.9933 -0.0434

JOB |

Energies

Energy Value Units
SCF Done: -1372.96722197 Eh
Zero-point correction 0.247610 Eh
Thermal correction to Energy 0.267748 Eh
Thermal correction to Enthalpy 0.268692 Eh
Thermal correction to Gibbs Free Energy 0.195337 Eh
Sum of electronic and zero-point Energies -1372.719612 Eh
Sum of electronic and thermal Energies -1372.699474 Eh
Sum of electronic and thermal Enthalpies -1372.698530 Eh
Sum of electronic and thermal Free Energies -1372.771885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8892 -3.3351 -0.6058 12.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0098 -128.3292 -127.4695 -27.5433 1.8719 0.1487

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