GENERAL INFO

Title: SH_C2-C5_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251238
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2287.22452827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6444 -3.8503 -1.7864 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2837 -134.5753 -150.4102 -3.1866 10.8839 1.0372

JOB |

Energies

Energy Value Units
SCF Done: -2287.22452827 Eh
Zero-point correction 0.227884 Eh
Thermal correction to Energy 0.249062 Eh
Thermal correction to Enthalpy 0.250006 Eh
Thermal correction to Gibbs Free Energy 0.173032 Eh
Sum of electronic and zero-point Energies -2286.996645 Eh
Sum of electronic and thermal Energies -2286.975467 Eh
Sum of electronic and thermal Enthalpies -2286.974522 Eh
Sum of electronic and thermal Free Energies -2287.051496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6444 -3.8503 -1.7864 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2835 -134.5753 -150.4102 -3.1867 10.8839 1.0372

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