GENERAL INFO

Title: 000173344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 F 1 N 7 O 12 S 3
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: -3845.77504403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2100 -3.0610 -0.2213 12.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6191 -301.6070 -298.8201 -47.6977 -25.7814 7.0498

JOB |

Energies

Energy Value Units
SCF Done: -3845.77507576 Eh
Zero-point correction 0.363308 Eh
Thermal correction to Energy 0.408572 Eh
Thermal correction to Enthalpy 0.409516 Eh
Thermal correction to Gibbs Free Energy 0.278116 Eh
Sum of electronic and zero-point Energies -3845.411767 Eh
Sum of electronic and thermal Energies -3845.366503 Eh
Sum of electronic and thermal Enthalpies -3845.365559 Eh
Sum of electronic and thermal Free Energies -3845.496960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0781 -3.4767 -0.7266 12.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0151 -300.7717 -296.6797 -41.9940 -34.9929 7.2484

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