GENERAL INFO

Title: 000170131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2647.84739229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.0142 0.7417 1.7252 27.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7349 -179.0947 -193.5828 -17.1177 4.3493 -2.5077

JOB |

Energies

Energy Value Units
SCF Done: -2647.84744181 Eh
Zero-point correction 0.338942 Eh
Thermal correction to Energy 0.376940 Eh
Thermal correction to Enthalpy 0.377884 Eh
Thermal correction to Gibbs Free Energy 0.265790 Eh
Sum of electronic and zero-point Energies -2647.508500 Eh
Sum of electronic and thermal Energies -2647.470502 Eh
Sum of electronic and thermal Enthalpies -2647.469558 Eh
Sum of electronic and thermal Free Energies -2647.581652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9022 -1.1937 1.2636 26.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8543 -178.9896 -192.9320 -18.5117 -8.0333 3.9619

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