GENERAL INFO

Title: ts-73prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315405
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
Calculation type: Single point Minimum
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: -2726.92522749 Eh
Zero-point correction 0.805930 Eh
Thermal correction to Energy 0.854683 Eh
Thermal correction to Enthalpy 0.855627 Eh
Thermal correction to Gibbs Free Energy 0.717999 Eh
Sum of electronic and zero-point Energies -2726.119297 Eh
Sum of electronic and thermal Energies -2726.070544 Eh
Sum of electronic and thermal Enthalpies -2726.069600 Eh
Sum of electronic and thermal Free Energies -2726.207228 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2726.92522749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 -3.5304 -2.7046 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8260 -274.1576 -281.2096 7.2313 -16.4148 10.0000

JOB |

Energies

Energy Value Units
SCF Done: -2726.92522749 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.92522749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 -3.5304 -2.7046 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8259 -274.1576 -281.2096 7.2313 -16.4148 10.0000

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