GENERAL INFO

Title: 000299390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20F4O2S
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: -1454.00029512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4172 -1.2348 -0.8963 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0261 -133.8896 -127.3376 -12.4570 -1.5142 -2.9917

JOB |

Energies

Energy Value Units
SCF Done: -1454.00027927 Eh
Zero-point correction 0.314674 Eh
Thermal correction to Energy 0.337552 Eh
Thermal correction to Enthalpy 0.338497 Eh
Thermal correction to Gibbs Free Energy 0.255615 Eh
Sum of electronic and zero-point Energies -1453.685605 Eh
Sum of electronic and thermal Energies -1453.662727 Eh
Sum of electronic and thermal Enthalpies -1453.661783 Eh
Sum of electronic and thermal Free Energies -1453.744664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4284 1.1567 -0.9321 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6413 -133.9428 -127.5437 -13.5679 1.4914 3.0977

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