GENERAL INFO

Title: 000198174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 3 N 1 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: -1485.73403745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9930 -0.8386 -0.3349 4.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6254 -136.4902 -147.2354 11.2626 13.0327 0.1542

JOB |

Energies

Energy Value Units
SCF Done: -1485.73400590 Eh
Zero-point correction 0.320978 Eh
Thermal correction to Energy 0.343551 Eh
Thermal correction to Enthalpy 0.344495 Eh
Thermal correction to Gibbs Free Energy 0.266681 Eh
Sum of electronic and zero-point Energies -1485.413028 Eh
Sum of electronic and thermal Energies -1485.390455 Eh
Sum of electronic and thermal Enthalpies -1485.389511 Eh
Sum of electronic and thermal Free Energies -1485.467325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9022 1.2272 -0.1759 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9791 -138.8714 -146.6139 13.6032 -12.0961 1.4420

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