GENERAL INFO

Title: 000286925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F5O3S
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: -1699.38598477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6175 -2.1158 1.6386 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8678 -149.9415 -150.0354 6.0503 -2.0929 5.4905

JOB |

Energies

Energy Value Units
SCF Done: -1699.38590897 Eh
Zero-point correction 0.228537 Eh
Thermal correction to Energy 0.252893 Eh
Thermal correction to Enthalpy 0.253837 Eh
Thermal correction to Gibbs Free Energy 0.170618 Eh
Sum of electronic and zero-point Energies -1699.157372 Eh
Sum of electronic and thermal Energies -1699.133016 Eh
Sum of electronic and thermal Enthalpies -1699.132072 Eh
Sum of electronic and thermal Free Energies -1699.215291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5038 1.6438 -2.2956 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3872 -147.2594 -152.3409 3.7838 -6.4678 4.2570

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