GENERAL INFO

Title: 000255142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7F7O2S
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: -1783.50781273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4195 3.6201 -0.9445 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7260 -138.5676 -151.8528 3.1853 1.6532 2.3611

JOB |

Energies

Energy Value Units
SCF Done: -1783.50777943 Eh
Zero-point correction 0.182505 Eh
Thermal correction to Energy 0.204659 Eh
Thermal correction to Enthalpy 0.205603 Eh
Thermal correction to Gibbs Free Energy 0.126349 Eh
Sum of electronic and zero-point Energies -1783.325275 Eh
Sum of electronic and thermal Energies -1783.303121 Eh
Sum of electronic and thermal Enthalpies -1783.302177 Eh
Sum of electronic and thermal Free Energies -1783.381431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6318 3.4585 -0.3449 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2095 -139.8510 -150.8884 3.6470 1.5521 4.4965

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