GENERAL INFO

Title: SH_C2-C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251341
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: -2287.21850340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8794 0.1696 -2.5328 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1152 -144.0106 -137.6239 10.9842 -5.2265 2.3271

JOB |

Energies

Energy Value Units
SCF Done: -2287.21850340 Eh
Zero-point correction 0.226559 Eh
Thermal correction to Energy 0.247792 Eh
Thermal correction to Enthalpy 0.248736 Eh
Thermal correction to Gibbs Free Energy 0.172357 Eh
Sum of electronic and zero-point Energies -2286.991944 Eh
Sum of electronic and thermal Energies -2286.970712 Eh
Sum of electronic and thermal Enthalpies -2286.969767 Eh
Sum of electronic and thermal Free Energies -2287.046146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8794 0.1696 -2.5328 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1151 -144.0106 -137.6239 10.9842 -5.2265 2.3271

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