GENERAL INFO

Title: 000141783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 3 N 2 O 2 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: -1729.37176083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9349 1.4964 1.0263 4.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0794 -176.9409 -165.3431 3.5467 4.9053 -5.6968

JOB |

Energies

Energy Value Units
SCF Done: -1729.37161548 Eh
Zero-point correction 0.354212 Eh
Thermal correction to Energy 0.378277 Eh
Thermal correction to Enthalpy 0.379222 Eh
Thermal correction to Gibbs Free Energy 0.298331 Eh
Sum of electronic and zero-point Energies -1729.017404 Eh
Sum of electronic and thermal Energies -1728.993338 Eh
Sum of electronic and thermal Enthalpies -1728.992394 Eh
Sum of electronic and thermal Free Energies -1729.073285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0879 0.7518 1.2256 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8695 -178.9204 -165.7746 0.2991 -0.6920 7.8496

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