GENERAL INFO

Title: 000240035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO4S
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: -1438.89182338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8004 -2.3307 -5.5476 6.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2235 -118.5853 -123.6367 13.2719 4.3783 4.6597

JOB |

Energies

Energy Value Units
SCF Done: -1438.89182232 Eh
Zero-point correction 0.193458 Eh
Thermal correction to Energy 0.213141 Eh
Thermal correction to Enthalpy 0.214086 Eh
Thermal correction to Gibbs Free Energy 0.143163 Eh
Sum of electronic and zero-point Energies -1438.698364 Eh
Sum of electronic and thermal Energies -1438.678681 Eh
Sum of electronic and thermal Enthalpies -1438.677737 Eh
Sum of electronic and thermal Free Energies -1438.748659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 3.0120 -5.1627 6.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4883 -114.4087 -124.2379 15.1498 -2.3261 -4.8625

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