GENERAL INFO

Title: ts-57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315407
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: -2726.94324825 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.94324825 Eh
Zero-point correction 0.809206 Eh
Thermal correction to Energy 0.857949 Eh
Thermal correction to Enthalpy 0.858893 Eh
Thermal correction to Gibbs Free Energy 0.721483 Eh
Sum of electronic and zero-point Energies -2726.134042 Eh
Sum of electronic and thermal Energies -2726.085299 Eh
Sum of electronic and thermal Enthalpies -2726.084355 Eh
Sum of electronic and thermal Free Energies -2726.221766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6865 -1.2361 0.9517 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9317 -284.7788 -288.2171 -6.5271 -4.1855 -2.2643

JOB |

Energies

Energy Value Units
SCF Done: -2726.94324825 Eh

Energy Value Units
HF -2726.9432483 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.94324825 Eh

Energy Value Units
HF -2726.9432483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6865 -1.2361 0.9517 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9317 -284.7788 -288.2171 -6.5271 -4.1855 -2.2643

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