GENERAL INFO

Title: 000067823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -3066.11156835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4693 -2.1446 1.7379 4.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8919 -228.4023 -228.6911 -12.1113 2.2772 -10.2955

JOB |

Energies

Energy Value Units
SCF Done: -3066.11154087 Eh
Zero-point correction 0.305767 Eh
Thermal correction to Energy 0.348750 Eh
Thermal correction to Enthalpy 0.349694 Eh
Thermal correction to Gibbs Free Energy 0.223747 Eh
Sum of electronic and zero-point Energies -3065.805774 Eh
Sum of electronic and thermal Energies -3065.762791 Eh
Sum of electronic and thermal Enthalpies -3065.761847 Eh
Sum of electronic and thermal Free Energies -3065.887794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6145 -2.0556 1.5380 4.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8755 -228.7349 -229.1945 -12.9124 2.1118 -9.5916

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