GENERAL INFO

Title: SCH3_C2-C5_3_5_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NPdS2
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: -2365.67034029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5187 -1.9694 -2.3567 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1487 -148.1598 -155.5284 5.9542 8.1774 -4.9589

JOB |

Energies

Energy Value Units
SCF Done: -2365.67034029 Eh
Zero-point correction 0.286534 Eh
Thermal correction to Energy 0.310902 Eh
Thermal correction to Enthalpy 0.311847 Eh
Thermal correction to Gibbs Free Energy 0.227205 Eh
Sum of electronic and zero-point Energies -2365.383806 Eh
Sum of electronic and thermal Energies -2365.359438 Eh
Sum of electronic and thermal Enthalpies -2365.358494 Eh
Sum of electronic and thermal Free Energies -2365.443136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5187 -1.9694 -2.3567 7.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1488 -148.1598 -155.5284 5.9542 8.1774 -4.9589

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