GENERAL INFO

Title: no_lysine_mechanism_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305423
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C19H22N4O8P
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1897.79102597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1724 5.9810 18.6281 20.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3319 -247.5990 -202.8086 -42.4419 14.3013 -27.5980

JOB |

Energies

Energy Value Units
SCF Done: -1897.79102597 Eh
Zero-point correction 0.416257 Eh
Thermal correction to Energy 0.446187 Eh
Thermal correction to Enthalpy 0.447132 Eh
Thermal correction to Gibbs Free Energy 0.355581 Eh
Sum of electronic and zero-point Energies -1897.374769 Eh
Sum of electronic and thermal Energies -1897.344839 Eh
Sum of electronic and thermal Enthalpies -1897.343894 Eh
Sum of electronic and thermal Free Energies -1897.435445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1724 5.9810 18.6281 20.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3319 -247.5990 -202.8086 -42.4419 14.3013 -27.5980

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