GENERAL INFO

Title: 000133063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 3 N 1 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: -1520.72511687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2438 -3.9520 1.2799 8.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9673 -115.6411 -147.0772 -5.6374 8.6715 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -1520.72509870 Eh
Zero-point correction 0.300656 Eh
Thermal correction to Energy 0.324826 Eh
Thermal correction to Enthalpy 0.325770 Eh
Thermal correction to Gibbs Free Energy 0.243080 Eh
Sum of electronic and zero-point Energies -1520.424443 Eh
Sum of electronic and thermal Energies -1520.400273 Eh
Sum of electronic and thermal Enthalpies -1520.399329 Eh
Sum of electronic and thermal Free Energies -1520.482019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4030 6.3052 -0.8805 8.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6392 -134.7065 -146.1153 -8.6052 3.6879 7.7746

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