GENERAL INFO

Title: ts-45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315391
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C33H42AuNO2PS
Calculation type: Single point Structure
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
HF -2363.1502576 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2363.15025759 Eh
Zero-point correction 0.673437 Eh
Thermal correction to Energy 0.714072 Eh
Thermal correction to Enthalpy 0.715017 Eh
Thermal correction to Gibbs Free Energy 0.596157 Eh
Sum of electronic and zero-point Energies -2362.476821 Eh
Sum of electronic and thermal Energies -2362.436185 Eh
Sum of electronic and thermal Enthalpies -2362.435241 Eh
Sum of electronic and thermal Free Energies -2362.554101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4433 -1.1218 -5.3062 7.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3015 -214.5295 -243.8161 3.9258 -10.5311 -10.3089

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