GENERAL INFO

Title: 000116605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 13 N 2 O 4 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: -2451.16834000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2052 -0.1889 3.0383 5.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9469 -179.4250 -179.7497 -0.2446 -7.2634 -3.0601

JOB |

Energies

Energy Value Units
SCF Done: -2451.16832234 Eh
Zero-point correction 0.183289 Eh
Thermal correction to Energy 0.216028 Eh
Thermal correction to Enthalpy 0.216972 Eh
Thermal correction to Gibbs Free Energy 0.112385 Eh
Sum of electronic and zero-point Energies -2450.985033 Eh
Sum of electronic and thermal Energies -2450.952294 Eh
Sum of electronic and thermal Enthalpies -2450.951350 Eh
Sum of electronic and thermal Free Energies -2451.055937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0839 -0.2652 -3.1941 5.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9377 -179.2955 -178.5443 -0.5836 -8.8461 3.5213

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