GENERAL INFO

Title: SCH3_C2-C5_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251362
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2365.66104878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 -0.5321 0.0086 1.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7781 -146.8802 -150.6630 5.1371 -2.2954 -12.9727

JOB |

Energies

Energy Value Units
SCF Done: -2365.66104878 Eh
Zero-point correction 0.285222 Eh
Thermal correction to Energy 0.309823 Eh
Thermal correction to Enthalpy 0.310767 Eh
Thermal correction to Gibbs Free Energy 0.224008 Eh
Sum of electronic and zero-point Energies -2365.375827 Eh
Sum of electronic and thermal Energies -2365.351226 Eh
Sum of electronic and thermal Enthalpies -2365.350281 Eh
Sum of electronic and thermal Free Energies -2365.437041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 -0.5321 0.0086 1.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7781 -146.8801 -150.6630 5.1372 -2.2953 -12.9727

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