GENERAL INFO

Title: 000284406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClFO2S
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: -1647.79669663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 4.8766 -0.8108 5.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7734 -137.8612 -121.1001 -1.2251 -10.9746 3.9885

JOB |

Energies

Energy Value Units
SCF Done: -1647.79670293 Eh
Zero-point correction 0.223158 Eh
Thermal correction to Energy 0.241275 Eh
Thermal correction to Enthalpy 0.242219 Eh
Thermal correction to Gibbs Free Energy 0.174398 Eh
Sum of electronic and zero-point Energies -1647.573545 Eh
Sum of electronic and thermal Energies -1647.555428 Eh
Sum of electronic and thermal Enthalpies -1647.554484 Eh
Sum of electronic and thermal Free Energies -1647.622304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 4.4257 -2.0776 5.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4583 -130.3917 -123.9377 -1.3749 -5.4439 11.9222

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