GENERAL INFO

Title: 000110052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 17 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: -3122.57093226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3950 8.8339 6.2248 15.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0242 -256.8024 -249.0548 -58.8388 -18.6229 -14.1643

JOB |

Energies

Energy Value Units
SCF Done: -3122.57093467 Eh
Zero-point correction 0.347098 Eh
Thermal correction to Energy 0.390587 Eh
Thermal correction to Enthalpy 0.391531 Eh
Thermal correction to Gibbs Free Energy 0.268022 Eh
Sum of electronic and zero-point Energies -3122.223837 Eh
Sum of electronic and thermal Energies -3122.180347 Eh
Sum of electronic and thermal Enthalpies -3122.179403 Eh
Sum of electronic and thermal Free Energies -3122.302913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3518 12.6139 0.2791 15.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6384 -236.5406 -239.3662 78.1788 18.3638 0.3218

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