GENERAL INFO

Title: ts-57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315368
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C43H47F6AuN2O2PS
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3401.05035786 Eh
Zero-point correction 0.817920 Eh
Thermal correction to Energy 0.874079 Eh
Thermal correction to Enthalpy 0.875023 Eh
Thermal correction to Gibbs Free Energy 0.720108 Eh
Sum of electronic and zero-point Energies -3400.232438 Eh
Sum of electronic and thermal Energies -3400.176279 Eh
Sum of electronic and thermal Enthalpies -3400.175335 Eh
Sum of electronic and thermal Free Energies -3400.330250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 2.8846 -2.9159 4.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8652 -331.5586 -337.7841 14.4563 -3.3598 -1.5828

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