GENERAL INFO

Title: ts-56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315411
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: -2726.93869409 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.93869409 Eh
Zero-point correction 0.808829 Eh
Thermal correction to Energy 0.857883 Eh
Thermal correction to Enthalpy 0.858828 Eh
Thermal correction to Gibbs Free Energy 0.719282 Eh
Sum of electronic and zero-point Energies -2726.129865 Eh
Sum of electronic and thermal Energies -2726.080811 Eh
Sum of electronic and thermal Enthalpies -2726.079867 Eh
Sum of electronic and thermal Free Energies -2726.219412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4791 -8.5253 -0.1456 8.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2324 -243.4771 -296.5266 24.9627 2.1801 9.4876

JOB |

Energies

Energy Value Units
SCF Done: -2726.93869409 Eh

Energy Value Units
HF -2726.9386941 Eh

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