GENERAL INFO

Title: TS-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315514
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C71H64N4O3P2PdS
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4391.06038699 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1615 4.0669 2.2115 9.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.0568 -474.6464 -467.4687 -6.7691 4.8333 9.6051

JOB |

Energies

Energy Value Units
SCF Done: -4391.06038698 Eh
Zero-point correction 1.187780 Eh
Thermal correction to Energy 1.258819 Eh
Thermal correction to Enthalpy 1.259763 Eh
Thermal correction to Gibbs Free Energy 1.078837 Eh
Sum of electronic and zero-point Energies -4389.872607 Eh
Sum of electronic and thermal Energies -4389.801568 Eh
Sum of electronic and thermal Enthalpies -4389.800624 Eh
Sum of electronic and thermal Free Energies -4389.981550 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1615 4.0668 2.2115 9.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.0568 -474.6465 -467.4687 -6.7691 4.8333 9.6050

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