GENERAL INFO

Title: lysine_mechanism_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305452
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -2394.74465236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2969 -1.9823 5.8046 13.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3654 -272.6877 -194.9689 -33.7369 2.2690 -28.5968

JOB |

Energies

Energy Value Units
SCF Done: -2394.74465236 Eh
Zero-point correction 0.643913 Eh
Thermal correction to Energy 0.687203 Eh
Thermal correction to Enthalpy 0.688147 Eh
Thermal correction to Gibbs Free Energy 0.566398 Eh
Sum of electronic and zero-point Energies -2394.100740 Eh
Sum of electronic and thermal Energies -2394.057449 Eh
Sum of electronic and thermal Enthalpies -2394.056505 Eh
Sum of electronic and thermal Free Energies -2394.178254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2969 -1.9823 5.8046 13.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3655 -272.6878 -194.9689 -33.7369 2.2689 -28.5968

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