GENERAL INFO

Title: SCH3_C2-C5_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251042
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

JOB |

Energies

Energy Value Units
SCF Done: -2365.67242474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8605 -4.6999 -0.2499 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0030 -149.9332 -155.2208 6.1236 13.9096 -3.4716

JOB |

Energies

Energy Value Units
SCF Done: -2365.67242474 Eh
Zero-point correction 0.286230 Eh
Thermal correction to Energy 0.310594 Eh
Thermal correction to Enthalpy 0.311539 Eh
Thermal correction to Gibbs Free Energy 0.227025 Eh
Sum of electronic and zero-point Energies -2365.386194 Eh
Sum of electronic and thermal Energies -2365.361830 Eh
Sum of electronic and thermal Enthalpies -2365.360886 Eh
Sum of electronic and thermal Free Energies -2365.445400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8605 -4.6999 -0.2499 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0030 -149.9332 -155.2208 6.1236 13.9096 -3.4716

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