GENERAL INFO

Title: 000228806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142083
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: -1438.91209693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0124 0.6080 -3.7262 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9201 -121.7811 -120.4322 -26.7890 7.8609 6.2880

JOB |

Energies

Energy Value Units
SCF Done: -1438.91211664 Eh
Zero-point correction 0.194346 Eh
Thermal correction to Energy 0.213933 Eh
Thermal correction to Enthalpy 0.214877 Eh
Thermal correction to Gibbs Free Energy 0.143269 Eh
Sum of electronic and zero-point Energies -1438.717771 Eh
Sum of electronic and thermal Energies -1438.698183 Eh
Sum of electronic and thermal Enthalpies -1438.697239 Eh
Sum of electronic and thermal Free Energies -1438.768848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0856 -0.8332 3.6616 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5909 -116.1634 -120.6318 28.0136 -6.5623 6.4746

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