GENERAL INFO

Title: 000118690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 13 N 1 O 3 S 1
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: -2361.22651369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9376 0.1910 -2.3342 5.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1164 -169.5872 -174.8804 3.0699 0.6075 -1.8720

JOB |

Energies

Energy Value Units
SCF Done: -2361.22652381 Eh
Zero-point correction 0.213764 Eh
Thermal correction to Energy 0.245436 Eh
Thermal correction to Enthalpy 0.246380 Eh
Thermal correction to Gibbs Free Energy 0.148389 Eh
Sum of electronic and zero-point Energies -2361.012760 Eh
Sum of electronic and thermal Energies -2360.981088 Eh
Sum of electronic and thermal Enthalpies -2360.980143 Eh
Sum of electronic and thermal Free Energies -2361.078135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9112 0.0214 -2.3975 5.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0637 -169.4619 -174.7584 3.9674 1.1404 -1.8529

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