GENERAL INFO

Title: 000091369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 17 N 1 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: -2987.60268302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -1.0208 1.8266 5.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9781 -213.2428 -221.1388 -4.3398 2.4381 -7.8186

JOB |

Energies

Energy Value Units
SCF Done: -2987.60270391 Eh
Zero-point correction 0.250420 Eh
Thermal correction to Energy 0.290485 Eh
Thermal correction to Enthalpy 0.291429 Eh
Thermal correction to Gibbs Free Energy 0.172940 Eh
Sum of electronic and zero-point Energies -2987.352284 Eh
Sum of electronic and thermal Energies -2987.312219 Eh
Sum of electronic and thermal Enthalpies -2987.311275 Eh
Sum of electronic and thermal Free Energies -2987.429764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6673 -0.7191 1.7385 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5608 -214.8065 -220.1580 -3.7132 2.0374 -8.0894

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