GENERAL INFO

Title: 000005352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 O 3 S 1
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: -1494.36858760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 0.1336 3.7950 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1920 -151.5048 -151.8971 7.3064 -29.2647 -8.1734

JOB |

Energies

Energy Value Units
SCF Done: -1494.36861997 Eh
Zero-point correction 0.313756 Eh
Thermal correction to Energy 0.337724 Eh
Thermal correction to Enthalpy 0.338669 Eh
Thermal correction to Gibbs Free Energy 0.257556 Eh
Sum of electronic and zero-point Energies -1494.054864 Eh
Sum of electronic and thermal Energies -1494.030895 Eh
Sum of electronic and thermal Enthalpies -1494.029951 Eh
Sum of electronic and thermal Free Energies -1494.111064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 -0.6659 3.7518 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9329 -148.9432 -153.3140 14.0052 -25.7651 -7.2515

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