GENERAL INFO

Title: Product_S-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C71H64N4O3P2PdS
Calculation type: Geometry optimization Minimum
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: -4391.10882572 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 1.2600 2.9761 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2106 -485.6832 -478.1077 9.8042 -3.4715 6.5694

JOB |

Energies

Energy Value Units
SCF Done: -4391.10882572 Eh
Zero-point correction 1.191040 Eh
Thermal correction to Energy 1.262046 Eh
Thermal correction to Enthalpy 1.262990 Eh
Thermal correction to Gibbs Free Energy 1.080641 Eh
Sum of electronic and zero-point Energies -4389.917785 Eh
Sum of electronic and thermal Energies -4389.846780 Eh
Sum of electronic and thermal Enthalpies -4389.845836 Eh
Sum of electronic and thermal Free Energies -4390.028185 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 1.2601 2.9761 5.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2103 -485.6830 -478.1075 9.8041 -3.4716 6.5693

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