GENERAL INFO

Title: 000065445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 F 1 N 2 O 3 S 1
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: -2026.17593577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9875 -2.2663 -7.2646 9.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6109 -168.1691 -175.6487 -13.3154 -20.2289 -18.0666

JOB |

Energies

Energy Value Units
SCF Done: -2026.17588382 Eh
Zero-point correction 0.332052 Eh
Thermal correction to Energy 0.357210 Eh
Thermal correction to Enthalpy 0.358154 Eh
Thermal correction to Gibbs Free Energy 0.275786 Eh
Sum of electronic and zero-point Energies -2025.843832 Eh
Sum of electronic and thermal Energies -2025.818674 Eh
Sum of electronic and thermal Enthalpies -2025.817730 Eh
Sum of electronic and thermal Free Energies -2025.900097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9825 3.8736 -6.5546 9.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5835 -159.1498 -184.3339 -14.8658 20.0026 14.6854

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