GENERAL INFO

Title: Figure3_3_SCH2TMS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314200
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H21CrNO5SiS
Calculation type: Geometry optimization Minimum
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: -2863.08431419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8780 1.8458 -1.6602 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4147 -177.2462 -185.6578 0.2000 -3.3002 3.4772

JOB |

Energies

Energy Value Units
SCF Done: -2863.08431419 Eh
Zero-point correction 0.355909 Eh
Thermal correction to Energy 0.387852 Eh
Thermal correction to Enthalpy 0.388796 Eh
Thermal correction to Gibbs Free Energy 0.289382 Eh
Sum of electronic and zero-point Energies -2862.728405 Eh
Sum of electronic and thermal Energies -2862.696462 Eh
Sum of electronic and thermal Enthalpies -2862.695518 Eh
Sum of electronic and thermal Free Energies -2862.794933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8780 1.8458 -1.6602 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4148 -177.2462 -185.6578 0.2001 -3.3002 3.4772

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