GENERAL INFO

Title: 000218607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3NO2S
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: -1441.01278987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4773 -1.5787 0.1147 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1594 -117.5459 -131.1763 -8.8580 0.5855 -2.0147

JOB |

Energies

Energy Value Units
SCF Done: -1441.01282216 Eh
Zero-point correction 0.212484 Eh
Thermal correction to Energy 0.231161 Eh
Thermal correction to Enthalpy 0.232106 Eh
Thermal correction to Gibbs Free Energy 0.162263 Eh
Sum of electronic and zero-point Energies -1440.800338 Eh
Sum of electronic and thermal Energies -1440.781661 Eh
Sum of electronic and thermal Enthalpies -1440.780717 Eh
Sum of electronic and thermal Free Energies -1440.850560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5882 1.3874 -0.1251 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8586 -116.2597 -131.1306 7.8623 -0.5600 -2.2117

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