GENERAL INFO

Title: ts-9-3aprimeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315400
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
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

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Energies

Energy Value Units
SCF Done: -2726.91957656 Eh
Zero-point correction 0.806139 Eh
Thermal correction to Energy 0.854790 Eh
Thermal correction to Enthalpy 0.855735 Eh
Thermal correction to Gibbs Free Energy 0.717324 Eh
Sum of electronic and zero-point Energies -2726.113437 Eh
Sum of electronic and thermal Energies -2726.064786 Eh
Sum of electronic and thermal Enthalpies -2726.063842 Eh
Sum of electronic and thermal Free Energies -2726.202252 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2726.91957656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -7.6180 -0.9860 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3384 -262.7571 -286.7577 18.6611 4.2237 -7.7798

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Energies

Energy Value Units
SCF Done: -2726.91957656 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.91957656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -7.6180 -0.9860 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3384 -262.7571 -286.7577 18.6611 4.2237 -7.7798

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