GENERAL INFO

Title: SH_C2-C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251278
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2287.27878182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -0.6176 -0.8597 3.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8989 -154.4872 -127.5338 6.3950 -5.0522 -1.2803

JOB |

Energies

Energy Value Units
SCF Done: -2287.27878182 Eh
Zero-point correction 0.227280 Eh
Thermal correction to Energy 0.249967 Eh
Thermal correction to Enthalpy 0.250911 Eh
Thermal correction to Gibbs Free Energy 0.170374 Eh
Sum of electronic and zero-point Energies -2287.051502 Eh
Sum of electronic and thermal Energies -2287.028815 Eh
Sum of electronic and thermal Enthalpies -2287.027871 Eh
Sum of electronic and thermal Free Energies -2287.108408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -0.6176 -0.8597 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8989 -154.4872 -127.5338 6.3950 -5.0522 -1.2803

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