GENERAL INFO

Title: 000036956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 6 O 2 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: -1494.07474458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1602 2.8035 0.1131 5.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0227 -110.3957 -115.3568 -4.2436 -8.8917 -2.3454

JOB |

Energies

Energy Value Units
SCF Done: -1494.07476174 Eh
Zero-point correction 0.162634 Eh
Thermal correction to Energy 0.180693 Eh
Thermal correction to Enthalpy 0.181637 Eh
Thermal correction to Gibbs Free Energy 0.115175 Eh
Sum of electronic and zero-point Energies -1493.912128 Eh
Sum of electronic and thermal Energies -1493.894069 Eh
Sum of electronic and thermal Enthalpies -1493.893125 Eh
Sum of electronic and thermal Free Energies -1493.959587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2074 2.2496 1.5242 5.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9474 -114.5892 -111.9074 8.0046 -5.1337 3.3634

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