GENERAL INFO

Title: 000291337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22F2O2S2
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: -2224.45965737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 3.6086 0.9281 3.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6547 -227.4888 -206.3026 0.2164 0.0746 -9.3489

JOB |

Energies

Energy Value Units
SCF Done: -2224.45963988 Eh
Zero-point correction 0.417046 Eh
Thermal correction to Energy 0.447368 Eh
Thermal correction to Enthalpy 0.448312 Eh
Thermal correction to Gibbs Free Energy 0.354370 Eh
Sum of electronic and zero-point Energies -2224.042594 Eh
Sum of electronic and thermal Energies -2224.012272 Eh
Sum of electronic and thermal Enthalpies -2224.011328 Eh
Sum of electronic and thermal Free Energies -2224.105270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -3.5741 1.0527 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6538 -226.6224 -207.2324 -0.2090 0.0731 10.4666

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