GENERAL INFO

Title: 000180783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 17 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: -2838.52098516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2476 3.9542 -2.0528 6.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8581 -213.8519 -213.6568 15.2411 -10.5805 1.8065

JOB |

Energies

Energy Value Units
SCF Done: -2838.52091401 Eh
Zero-point correction 0.269384 Eh
Thermal correction to Energy 0.305953 Eh
Thermal correction to Enthalpy 0.306898 Eh
Thermal correction to Gibbs Free Energy 0.195628 Eh
Sum of electronic and zero-point Energies -2838.251530 Eh
Sum of electronic and thermal Energies -2838.214961 Eh
Sum of electronic and thermal Enthalpies -2838.214016 Eh
Sum of electronic and thermal Free Energies -2838.325286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2376 2.4563 3.7292 6.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1724 -212.0253 -215.1545 -8.6055 -17.1480 -0.9048

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