GENERAL INFO

Title: SH_C2-C6_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NPdS2
Calculation type: Geometry optimization TS
Method(s): RMN15
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: -2287.23472768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7230 -2.9113 -2.4212 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4637 -137.2726 -150.0571 5.5909 8.1852 3.6595

JOB |

Energies

Energy Value Units
SCF Done: -2287.23472768 Eh
Zero-point correction 0.227587 Eh
Thermal correction to Energy 0.248759 Eh
Thermal correction to Enthalpy 0.249704 Eh
Thermal correction to Gibbs Free Energy 0.171325 Eh
Sum of electronic and zero-point Energies -2287.007141 Eh
Sum of electronic and thermal Energies -2286.985968 Eh
Sum of electronic and thermal Enthalpies -2286.985024 Eh
Sum of electronic and thermal Free Energies -2287.063403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7230 -2.9113 -2.4212 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4636 -137.2725 -150.0571 5.5908 8.1852 3.6595

Report data Creative Commons License
This HTML file Creative Commons License