GENERAL INFO

Title: SCH3_C2-C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251343
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C12H19Cl2NPdS2
Calculation type: Geometry optimization Minimum
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: -2365.72701642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4046 1.7707 2.4950 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4111 -163.0239 -142.5319 -13.8140 2.3366 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -2365.72701642 Eh
Zero-point correction 0.286763 Eh
Thermal correction to Energy 0.312072 Eh
Thermal correction to Enthalpy 0.313016 Eh
Thermal correction to Gibbs Free Energy 0.226976 Eh
Sum of electronic and zero-point Energies -2365.440254 Eh
Sum of electronic and thermal Energies -2365.414944 Eh
Sum of electronic and thermal Enthalpies -2365.414000 Eh
Sum of electronic and thermal Free Energies -2365.500040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4046 1.7707 2.4950 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4112 -163.0239 -142.5319 -13.8140 2.3366 -0.0140

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