GENERAL INFO

Title: 000275907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22FN5O2S
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: -1657.52060549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8916 2.0598 0.2838 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2670 -173.8611 -164.0812 -7.1525 3.8990 0.8961

JOB |

Energies

Energy Value Units
SCF Done: -1657.52044387 Eh
Zero-point correction 0.386187 Eh
Thermal correction to Energy 0.413512 Eh
Thermal correction to Enthalpy 0.414456 Eh
Thermal correction to Gibbs Free Energy 0.324282 Eh
Sum of electronic and zero-point Energies -1657.134257 Eh
Sum of electronic and thermal Energies -1657.106932 Eh
Sum of electronic and thermal Enthalpies -1657.105988 Eh
Sum of electronic and thermal Free Energies -1657.196161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8842 -2.0245 0.5533 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6887 -173.7305 -163.9736 -7.9728 -2.0174 0.4868

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