GENERAL INFO

Title: 000173669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1218.15185421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7935 1.8329 1.1448 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8612 -101.3800 -110.9782 -5.2967 -0.2483 -3.9564

JOB |

Energies

Energy Value Units
SCF Done: -1218.15173994 Eh
Zero-point correction 0.257293 Eh
Thermal correction to Energy 0.274956 Eh
Thermal correction to Enthalpy 0.275900 Eh
Thermal correction to Gibbs Free Energy 0.209554 Eh
Sum of electronic and zero-point Energies -1217.894447 Eh
Sum of electronic and thermal Energies -1217.876784 Eh
Sum of electronic and thermal Enthalpies -1217.875840 Eh
Sum of electronic and thermal Free Energies -1217.942186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0050 1.7294 -0.1761 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5335 -101.1817 -109.7908 5.0489 -0.0432 3.5062

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