GENERAL INFO

Title: SCH3_C2-C6_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251179
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: -2365.68151165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.4579 -3.1156 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6325 -147.6252 -152.1542 14.9253 14.0526 -2.5587

JOB |

Energies

Energy Value Units
SCF Done: -2365.68151165 Eh
Zero-point correction 0.286011 Eh
Thermal correction to Energy 0.310233 Eh
Thermal correction to Enthalpy 0.311177 Eh
Thermal correction to Gibbs Free Energy 0.228309 Eh
Sum of electronic and zero-point Energies -2365.395501 Eh
Sum of electronic and thermal Energies -2365.371279 Eh
Sum of electronic and thermal Enthalpies -2365.370335 Eh
Sum of electronic and thermal Free Energies -2365.453202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.4579 -3.1156 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6326 -147.6252 -152.1542 14.9254 14.0526 -2.5587

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