GENERAL INFO

Title: SCH3_C2_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPdS
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: -1928.51800960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5437 0.6671 0.1268 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9997 -137.8038 -129.0363 8.8740 7.5727 6.2843

JOB |

Energies

Energy Value Units
SCF Done: -1928.51800960 Eh
Zero-point correction 0.257197 Eh
Thermal correction to Energy 0.278175 Eh
Thermal correction to Enthalpy 0.279119 Eh
Thermal correction to Gibbs Free Energy 0.202800 Eh
Sum of electronic and zero-point Energies -1928.260813 Eh
Sum of electronic and thermal Energies -1928.239835 Eh
Sum of electronic and thermal Enthalpies -1928.238891 Eh
Sum of electronic and thermal Free Energies -1928.315210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5437 0.6671 0.1268 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9997 -137.8037 -129.0363 8.8740 7.5727 6.2843

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