GENERAL INFO

Title: 000299586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15F6NO5S
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: -2006.55494449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2722 3.4650 -2.8199 6.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3794 -165.8958 -174.8002 4.4793 -14.0464 -1.7436

JOB |

Energies

Energy Value Units
SCF Done: -2006.55492541 Eh
Zero-point correction 0.291233 Eh
Thermal correction to Energy 0.317002 Eh
Thermal correction to Enthalpy 0.317946 Eh
Thermal correction to Gibbs Free Energy 0.233928 Eh
Sum of electronic and zero-point Energies -2006.263692 Eh
Sum of electronic and thermal Energies -2006.237924 Eh
Sum of electronic and thermal Enthalpies -2006.236980 Eh
Sum of electronic and thermal Free Energies -2006.320997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1332 3.9862 -2.2879 6.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6134 -164.1741 -177.9797 2.1546 -16.0989 -3.3263

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