GENERAL INFO

Title: Figure3_TS12_SCH2TMS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314203
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H21CrNO5SiS
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
Temperature 298.150 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: -2863.01912403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0325 3.5645 -0.2720 15.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8941 -172.5464 -185.7335 -1.8942 -0.0640 0.9109

JOB |

Energies

Energy Value Units
SCF Done: -2863.01912403 Eh
Zero-point correction 0.349412 Eh
Thermal correction to Energy 0.383469 Eh
Thermal correction to Enthalpy 0.384413 Eh
Thermal correction to Gibbs Free Energy 0.279050 Eh
Sum of electronic and zero-point Energies -2862.669712 Eh
Sum of electronic and thermal Energies -2862.635655 Eh
Sum of electronic and thermal Enthalpies -2862.634711 Eh
Sum of electronic and thermal Free Energies -2862.740075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0325 3.5645 -0.2720 15.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8941 -172.5464 -185.7335 -1.8942 -0.0640 0.9109

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