GENERAL INFO

Title: 000182838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 3 N 2 O 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: -1113.06100308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2378 0.6633 0.0073 5.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9547 -83.0591 -82.8827 -9.1113 -0.0514 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1113.06101650 Eh
Zero-point correction 0.109730 Eh
Thermal correction to Energy 0.121678 Eh
Thermal correction to Enthalpy 0.122622 Eh
Thermal correction to Gibbs Free Energy 0.068130 Eh
Sum of electronic and zero-point Energies -1112.951286 Eh
Sum of electronic and thermal Energies -1112.939338 Eh
Sum of electronic and thermal Enthalpies -1112.938394 Eh
Sum of electronic and thermal Free Energies -1112.992887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2604 -0.4490 0.0051 5.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4011 -83.8734 -82.8828 -8.0898 0.0334 -0.0143

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