GENERAL INFO

Title: TSA9A10
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5255
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C47H44ClN2O3P2RhS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3804.29149565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1190 -5.1716 1.0681 5.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.3692 -349.2721 -364.5190 -7.7942 14.8849 -15.3651

JOB |

Energies

Energy Value Units
SCF Done: -3804.29149565 Eh
Zero-point correction 0.793271 Eh
Thermal correction to Energy 0.882154 Eh
Thermal correction to Enthalpy 0.883399 Eh
Thermal correction to Gibbs Free Energy 0.650136 Eh
Sum of electronic and zero-point Energies -3803.498225 Eh
Sum of electronic and thermal Energies -3803.409342 Eh
Sum of electronic and thermal Enthalpies -3803.408097 Eh
Sum of electronic and thermal Free Energies -3803.641360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -5.1717 1.0682 5.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.3691 -349.2717 -364.5188 -7.7943 14.8849 -15.3649

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