GENERAL INFO

Title: 000275436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191999
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: -1657.52315567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 8.6104 1.7999 8.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1884 -165.0547 -168.7560 14.9567 17.8976 -9.0563

JOB |

Energies

Energy Value Units
SCF Done: -1657.52310854 Eh
Zero-point correction 0.386229 Eh
Thermal correction to Energy 0.414048 Eh
Thermal correction to Enthalpy 0.414992 Eh
Thermal correction to Gibbs Free Energy 0.325833 Eh
Sum of electronic and zero-point Energies -1657.136880 Eh
Sum of electronic and thermal Energies -1657.109061 Eh
Sum of electronic and thermal Enthalpies -1657.108117 Eh
Sum of electronic and thermal Free Energies -1657.197276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 8.7233 0.9876 8.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8626 -164.0111 -162.6440 15.6484 11.4165 -5.9582

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