GENERAL INFO

Title: SH_C2-C5_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251185
Program: Gaussian 16 ES64L-G16RevA.03
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: -2287.21440531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.0170 1.3508 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1276 -143.3520 -137.9240 7.6071 -3.3068 -11.0636

JOB |

Energies

Energy Value Units
SCF Done: -2287.21440531 Eh
Zero-point correction 0.226018 Eh
Thermal correction to Energy 0.247793 Eh
Thermal correction to Enthalpy 0.248737 Eh
Thermal correction to Gibbs Free Energy 0.169540 Eh
Sum of electronic and zero-point Energies -2286.988387 Eh
Sum of electronic and thermal Energies -2286.966613 Eh
Sum of electronic and thermal Enthalpies -2286.965668 Eh
Sum of electronic and thermal Free Energies -2287.044865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.0170 1.3508 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1276 -143.3520 -137.9240 7.6071 -3.3068 -11.0636

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