GENERAL INFO

Title: 000130497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 3 O 4 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: -1231.50639460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5680 -1.3509 0.9662 8.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7157 -89.1178 -86.1013 -6.4365 7.3963 -6.8929

JOB |

Energies

Energy Value Units
SCF Done: -1231.50638166 Eh
Zero-point correction 0.155869 Eh
Thermal correction to Energy 0.171102 Eh
Thermal correction to Enthalpy 0.172046 Eh
Thermal correction to Gibbs Free Energy 0.112230 Eh
Sum of electronic and zero-point Energies -1231.350513 Eh
Sum of electronic and thermal Energies -1231.335280 Eh
Sum of electronic and thermal Enthalpies -1231.334335 Eh
Sum of electronic and thermal Free Energies -1231.394152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2800 2.4314 1.3032 8.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0136 -86.2228 -86.2602 -5.5888 -5.9292 8.4168

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