GENERAL INFO

Title: 000265815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26FNO6S2
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: -2329.80530720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 7.1689 0.1477 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1684 -224.9157 -212.9228 0.0316 -0.0386 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -2329.80506302 Eh
Zero-point correction 0.451728 Eh
Thermal correction to Energy 0.485752 Eh
Thermal correction to Enthalpy 0.486697 Eh
Thermal correction to Gibbs Free Energy 0.377847 Eh
Sum of electronic and zero-point Energies -2329.353335 Eh
Sum of electronic and thermal Energies -2329.319311 Eh
Sum of electronic and thermal Enthalpies -2329.318366 Eh
Sum of electronic and thermal Free Energies -2329.427216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0967 7.1706 -0.0535 7.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2272 -221.7848 -212.8730 -0.0327 0.5014 -0.1683

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