GENERAL INFO

Title: ts-63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315409
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: -2726.94968201 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.94968201 Eh
Zero-point correction 0.806480 Eh
Thermal correction to Energy 0.854805 Eh
Thermal correction to Enthalpy 0.855749 Eh
Thermal correction to Gibbs Free Energy 0.719133 Eh
Sum of electronic and zero-point Energies -2726.143202 Eh
Sum of electronic and thermal Energies -2726.094877 Eh
Sum of electronic and thermal Enthalpies -2726.093933 Eh
Sum of electronic and thermal Free Energies -2726.230549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7203 -2.5493 3.7102 7.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4231 -277.7980 -256.1029 6.1465 15.8128 -10.3103

JOB |

Energies

Energy Value Units
SCF Done: -2726.94968201 Eh

Energy Value Units
HF -2726.949682 Eh

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