GENERAL INFO

Title: 000216225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24FN3O4S
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: -1737.64496249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3862 -0.0255 -4.7971 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0420 -176.5450 -173.4434 -16.0248 27.5187 6.8590

JOB |

Energies

Energy Value Units
SCF Done: -1737.64500413 Eh
Zero-point correction 0.412990 Eh
Thermal correction to Energy 0.442497 Eh
Thermal correction to Enthalpy 0.443441 Eh
Thermal correction to Gibbs Free Energy 0.346560 Eh
Sum of electronic and zero-point Energies -1737.232014 Eh
Sum of electronic and thermal Energies -1737.202508 Eh
Sum of electronic and thermal Enthalpies -1737.201563 Eh
Sum of electronic and thermal Free Energies -1737.298444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4147 0.0630 4.7882 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6123 -174.4386 -173.8726 13.2425 26.7918 -4.9960

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