GENERAL INFO

Title: SH_C2-C6_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251142
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NPdS2
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

JOB |

Energies

Energy Value Units
SCF Done: -2287.28023147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6603 0.5855 -1.0301 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5420 -144.6482 -147.2086 2.7425 -5.8910 6.6619

JOB |

Energies

Energy Value Units
SCF Done: -2287.28023147 Eh
Zero-point correction 0.227576 Eh
Thermal correction to Energy 0.249804 Eh
Thermal correction to Enthalpy 0.250748 Eh
Thermal correction to Gibbs Free Energy 0.170282 Eh
Sum of electronic and zero-point Energies -2287.052655 Eh
Sum of electronic and thermal Energies -2287.030428 Eh
Sum of electronic and thermal Enthalpies -2287.029483 Eh
Sum of electronic and thermal Free Energies -2287.109950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6603 0.5855 -1.0301 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5420 -144.6482 -147.2086 2.7424 -5.8910 6.6619

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