GENERAL INFO

Title: 000118689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 9 N 1 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: -1961.23872930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1522 -1.2267 -3.4367 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7348 -141.8518 -147.0192 1.2025 -7.1127 -5.3283

JOB |

Energies

Energy Value Units
SCF Done: -1961.23867496 Eh
Zero-point correction 0.196336 Eh
Thermal correction to Energy 0.222110 Eh
Thermal correction to Enthalpy 0.223054 Eh
Thermal correction to Gibbs Free Energy 0.138001 Eh
Sum of electronic and zero-point Energies -1961.042339 Eh
Sum of electronic and thermal Energies -1961.016565 Eh
Sum of electronic and thermal Enthalpies -1961.015621 Eh
Sum of electronic and thermal Free Energies -1961.100674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2462 1.4439 3.3175 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6006 -143.0087 -145.8692 0.2906 7.0344 -6.4155

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