GENERAL INFO

Title: TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315517
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: -4391.04497809 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7579 12.7172 -2.6511 22.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7323 -542.9070 -447.7350 67.1024 -11.4748 -15.5247

JOB |

Energies

Energy Value Units
SCF Done: -4391.04497809 Eh
Zero-point correction 1.187422 Eh
Thermal correction to Energy 1.258735 Eh
Thermal correction to Enthalpy 1.259679 Eh
Thermal correction to Gibbs Free Energy 1.077698 Eh
Sum of electronic and zero-point Energies -4389.857556 Eh
Sum of electronic and thermal Energies -4389.786243 Eh
Sum of electronic and thermal Enthalpies -4389.785299 Eh
Sum of electronic and thermal Free Energies -4389.967280 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7579 12.7172 -2.6510 22.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7324 -542.9072 -447.7350 67.1024 -11.4748 -15.5247

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