GENERAL INFO

Title: 000159192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 F 17 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: -2773.63280950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 1.2279 1.4489 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7099 -192.5765 -202.8387 -6.2170 -3.2209 1.8802

JOB |

Energies

Energy Value Units
SCF Done: -2773.63285798 Eh
Zero-point correction 0.153621 Eh
Thermal correction to Energy 0.187092 Eh
Thermal correction to Enthalpy 0.188036 Eh
Thermal correction to Gibbs Free Energy 0.086139 Eh
Sum of electronic and zero-point Energies -2773.479237 Eh
Sum of electronic and thermal Energies -2773.445766 Eh
Sum of electronic and thermal Enthalpies -2773.444822 Eh
Sum of electronic and thermal Free Energies -2773.546719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5480 -1.3807 1.3004 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7763 -192.3943 -202.8864 -6.7176 2.5839 -0.8848

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