GENERAL INFO

Title: 000218622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29FN2O2S
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: -1649.96633647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7080 0.1256 -2.8939 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2278 -174.3831 -184.3173 7.3134 -4.1386 -11.1930

JOB |

Energies

Energy Value Units
SCF Done: -1649.96636647 Eh
Zero-point correction 0.475529 Eh
Thermal correction to Energy 0.504187 Eh
Thermal correction to Enthalpy 0.505131 Eh
Thermal correction to Gibbs Free Energy 0.410141 Eh
Sum of electronic and zero-point Energies -1649.490837 Eh
Sum of electronic and thermal Energies -1649.462180 Eh
Sum of electronic and thermal Enthalpies -1649.461235 Eh
Sum of electronic and thermal Free Energies -1649.556226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7139 0.0379 -2.8931 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7029 -175.6996 -183.4528 7.7008 5.7062 11.1858

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