GENERAL INFO

Title: 000293514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11F6NO2S
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: -1855.03735230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2472 1.1482 -1.8058 4.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4130 -165.1027 -165.9878 8.5510 0.3967 7.8384

JOB |

Energies

Energy Value Units
SCF Done: -1855.03732276 Eh
Zero-point correction 0.247781 Eh
Thermal correction to Energy 0.272171 Eh
Thermal correction to Enthalpy 0.273115 Eh
Thermal correction to Gibbs Free Energy 0.192340 Eh
Sum of electronic and zero-point Energies -1854.789541 Eh
Sum of electronic and thermal Energies -1854.765152 Eh
Sum of electronic and thermal Enthalpies -1854.764208 Eh
Sum of electronic and thermal Free Energies -1854.844983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0325 -1.8775 -1.6840 4.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9778 -167.7312 -161.4695 11.4846 0.5352 -6.0580

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