GENERAL INFO

Title: 000240824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3N2O3S
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: -1417.79507167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9717 1.4341 -3.7071 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0327 -114.1615 -122.3893 -15.1745 -14.1425 -0.6884

JOB |

Energies

Energy Value Units
SCF Done: -1417.79501638 Eh
Zero-point correction 0.183268 Eh
Thermal correction to Energy 0.202094 Eh
Thermal correction to Enthalpy 0.203038 Eh
Thermal correction to Gibbs Free Energy 0.132339 Eh
Sum of electronic and zero-point Energies -1417.611749 Eh
Sum of electronic and thermal Energies -1417.592922 Eh
Sum of electronic and thermal Enthalpies -1417.591978 Eh
Sum of electronic and thermal Free Energies -1417.662677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 2.1848 3.3631 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7730 -115.6012 -121.9274 13.1758 -16.6358 0.2394

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