GENERAL INFO

Title: 000236552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3NO2S
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: -1402.79281907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 3.0755 -3.2421 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9902 -129.5439 -113.2012 22.0754 -6.4655 12.8377

JOB |

Energies

Energy Value Units
SCF Done: -1402.79274228 Eh
Zero-point correction 0.204996 Eh
Thermal correction to Energy 0.222409 Eh
Thermal correction to Enthalpy 0.223353 Eh
Thermal correction to Gibbs Free Energy 0.158350 Eh
Sum of electronic and zero-point Energies -1402.587747 Eh
Sum of electronic and thermal Energies -1402.570333 Eh
Sum of electronic and thermal Enthalpies -1402.569389 Eh
Sum of electronic and thermal Free Energies -1402.634393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 3.5118 3.0085 5.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0625 -129.6092 -110.4270 -23.2007 -3.9059 -9.6917

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