GENERAL INFO

Title: 000110558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 9 N 2 O 2 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: -1905.48572411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6422 -0.4458 -3.5287 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4834 -142.3711 -144.1188 -3.6900 -5.4595 6.4242

JOB |

Energies

Energy Value Units
SCF Done: -1905.48560993 Eh
Zero-point correction 0.232098 Eh
Thermal correction to Energy 0.258970 Eh
Thermal correction to Enthalpy 0.259914 Eh
Thermal correction to Gibbs Free Energy 0.171095 Eh
Sum of electronic and zero-point Energies -1905.253512 Eh
Sum of electronic and thermal Energies -1905.226640 Eh
Sum of electronic and thermal Enthalpies -1905.225696 Eh
Sum of electronic and thermal Free Energies -1905.314515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9533 -1.4475 -2.7505 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6210 -138.6943 -148.3695 -5.2784 -2.6557 3.6899

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