GENERAL INFO

Title: ts-89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315401
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2726.94290176 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.94290176 Eh
Zero-point correction 0.809177 Eh
Thermal correction to Energy 0.857980 Eh
Thermal correction to Enthalpy 0.858924 Eh
Thermal correction to Gibbs Free Energy 0.720915 Eh
Sum of electronic and zero-point Energies -2726.133725 Eh
Sum of electronic and thermal Energies -2726.084922 Eh
Sum of electronic and thermal Enthalpies -2726.083977 Eh
Sum of electronic and thermal Free Energies -2726.221987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4841 -4.7163 -1.6576 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4550 -288.3035 -286.9450 18.2584 8.2855 -0.3018

JOB |

Energies

Energy Value Units
SCF Done: -2726.94290176 Eh

Energy Value Units
HF -2726.9429018 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.94290176 Eh

Energy Value Units
HF -2726.9429018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4841 -4.7163 -1.6576 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4551 -288.3035 -286.9450 18.2584 8.2855 -0.3018

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