GENERAL INFO

Title: 000228394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO2S
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: -1288.77851891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0260 1.7088 -0.8945 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9843 -104.6010 -104.8642 -18.1576 1.3420 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -1288.77853868 Eh
Zero-point correction 0.188631 Eh
Thermal correction to Energy 0.205832 Eh
Thermal correction to Enthalpy 0.206776 Eh
Thermal correction to Gibbs Free Energy 0.140118 Eh
Sum of electronic and zero-point Energies -1288.589907 Eh
Sum of electronic and thermal Energies -1288.572707 Eh
Sum of electronic and thermal Enthalpies -1288.571763 Eh
Sum of electronic and thermal Free Energies -1288.638420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1984 1.5966 0.3182 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8580 -101.8751 -105.0800 19.4095 -1.0429 1.2162

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