GENERAL INFO

Title: SCH3_C2-C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251298
Program: Gaussian 16 ES64L-G16RevA.03
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: -2365.66768820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 0.4291 1.8609 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8353 -143.0463 -155.0985 -6.7616 -6.7581 -5.3002

JOB |

Energies

Energy Value Units
SCF Done: -2365.66768820 Eh
Zero-point correction 0.285378 Eh
Thermal correction to Energy 0.309924 Eh
Thermal correction to Enthalpy 0.310868 Eh
Thermal correction to Gibbs Free Energy 0.225809 Eh
Sum of electronic and zero-point Energies -2365.382310 Eh
Sum of electronic and thermal Energies -2365.357764 Eh
Sum of electronic and thermal Enthalpies -2365.356820 Eh
Sum of electronic and thermal Free Energies -2365.441880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 0.4291 1.8609 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8352 -143.0463 -155.0985 -6.7616 -6.7581 -5.3002

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