GENERAL INFO

Title: 000017509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 17 N 1 O 6 S 2
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: -3459.58790073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3165 -0.8982 4.3057 5.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3324 -242.5001 -235.3115 -1.3082 23.0821 4.4971

JOB |

Energies

Energy Value Units
SCF Done: -3459.58784351 Eh
Zero-point correction 0.244876 Eh
Thermal correction to Energy 0.287441 Eh
Thermal correction to Enthalpy 0.288386 Eh
Thermal correction to Gibbs Free Energy 0.162586 Eh
Sum of electronic and zero-point Energies -3459.342968 Eh
Sum of electronic and thermal Energies -3459.300402 Eh
Sum of electronic and thermal Enthalpies -3459.299458 Eh
Sum of electronic and thermal Free Energies -3459.425257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3444 0.8931 4.2853 5.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7045 -241.9015 -236.3967 -1.8342 -22.3419 -3.3512

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