GENERAL INFO

Title: ts-A-B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323622
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C39H39AuN2O3PS
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -2716.80546939 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.80546939 Eh

Energy Value Units
HF -2716.8054694 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5681 6.0373 5.7247 10.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2395 -247.3625 -272.5628 -24.6942 -19.0042 5.7873

JOB |

Energies

Energy Value Units
SCF Done: -2716.80546939 Eh
Zero-point correction 0.686663 Eh
Thermal correction to Energy 0.731520 Eh
Thermal correction to Enthalpy 0.732465 Eh
Thermal correction to Gibbs Free Energy 0.600968 Eh
Sum of electronic and zero-point Energies -2716.118806 Eh
Sum of electronic and thermal Energies -2716.073949 Eh
Sum of electronic and thermal Enthalpies -2716.073005 Eh
Sum of electronic and thermal Free Energies -2716.204502 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5681 6.0373 5.7247 10.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2395 -247.3626 -272.5628 -24.6943 -19.0041 5.7874

JOB |

Energies

Energy Value Units
SCF Done: -2716.80546939 Eh

Energy Value Units
HF -2716.8054694 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.80546939 Eh

Energy Value Units
HF -2716.8054694 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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