GENERAL INFO

Title: 000211946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27FNOS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1594.84217043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6796 0.9287 -6.2406 10.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7760 -140.1277 -158.4961 4.4236 7.6645 5.0173

JOB |

Energies

Energy Value Units
SCF Done: -1594.84207758 Eh
Zero-point correction 0.459883 Eh
Thermal correction to Energy 0.486115 Eh
Thermal correction to Enthalpy 0.487059 Eh
Thermal correction to Gibbs Free Energy 0.402683 Eh
Sum of electronic and zero-point Energies -1594.382195 Eh
Sum of electronic and thermal Energies -1594.355963 Eh
Sum of electronic and thermal Enthalpies -1594.355019 Eh
Sum of electronic and thermal Free Energies -1594.439395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8170 8.7510 -2.3413 10.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5397 -141.4702 -152.2357 -13.6392 6.3191 8.3575

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