GENERAL INFO

Title: 000114267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 3 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: -1574.85402768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9527 0.6460 0.7325 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7258 -140.7221 -149.4208 48.5959 6.3230 1.7579

JOB |

Energies

Energy Value Units
SCF Done: -1574.85401161 Eh
Zero-point correction 0.295840 Eh
Thermal correction to Energy 0.318830 Eh
Thermal correction to Enthalpy 0.319774 Eh
Thermal correction to Gibbs Free Energy 0.242745 Eh
Sum of electronic and zero-point Energies -1574.558171 Eh
Sum of electronic and thermal Energies -1574.535182 Eh
Sum of electronic and thermal Enthalpies -1574.534238 Eh
Sum of electronic and thermal Free Energies -1574.611267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4545 2.0594 -0.6346 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1798 -114.5896 -149.6553 -22.6948 2.4807 -1.2177

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