GENERAL INFO

Title: 000109952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 13 N 1 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: -2168.34191597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3537 -1.8729 -3.4648 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0592 -142.8749 -150.5704 11.7165 11.9968 5.9940

JOB |

Energies

Energy Value Units
SCF Done: -2168.34195809 Eh
Zero-point correction 0.126374 Eh
Thermal correction to Energy 0.152840 Eh
Thermal correction to Enthalpy 0.153785 Eh
Thermal correction to Gibbs Free Energy 0.067400 Eh
Sum of electronic and zero-point Energies -2168.215584 Eh
Sum of electronic and thermal Energies -2168.189118 Eh
Sum of electronic and thermal Enthalpies -2168.188173 Eh
Sum of electronic and thermal Free Energies -2168.274558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6824 -1.1109 3.4604 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1104 -146.8087 -150.2557 -7.3006 12.9510 -3.7876

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