GENERAL INFO

Title: 000292681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16FNO4S
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: -1699.65149458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3298 -2.0942 -5.2236 14.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3112 -178.4964 -177.4057 -0.7633 -33.7707 -1.5756

JOB |

Energies

Energy Value Units
SCF Done: -1699.65135405 Eh
Zero-point correction 0.325088 Eh
Thermal correction to Energy 0.350116 Eh
Thermal correction to Enthalpy 0.351061 Eh
Thermal correction to Gibbs Free Energy 0.265626 Eh
Sum of electronic and zero-point Energies -1699.326266 Eh
Sum of electronic and thermal Energies -1699.301238 Eh
Sum of electronic and thermal Enthalpies -1699.300293 Eh
Sum of electronic and thermal Free Energies -1699.385728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4987 -5.2055 -0.2015 14.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7184 -176.4309 -179.1765 -29.2035 -9.1164 -0.0260

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