GENERAL INFO

Title: 000294326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F6NO2S
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: -1701.61604104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3797 1.3527 -0.6576 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7752 -132.9982 -139.9465 -2.0399 -0.4593 -12.1650

JOB |

Energies

Energy Value Units
SCF Done: -1701.61607377 Eh
Zero-point correction 0.201811 Eh
Thermal correction to Energy 0.223461 Eh
Thermal correction to Enthalpy 0.224405 Eh
Thermal correction to Gibbs Free Energy 0.149139 Eh
Sum of electronic and zero-point Energies -1701.414263 Eh
Sum of electronic and thermal Energies -1701.392613 Eh
Sum of electronic and thermal Enthalpies -1701.391669 Eh
Sum of electronic and thermal Free Energies -1701.466935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4310 1.2451 0.5071 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6723 -129.6758 -142.7665 1.3749 -1.5670 11.0146

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