GENERAL INFO

Title: SH_C2-C5_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251245
Program: Gaussian 16 EM64M-G16RevA.03
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: -2287.27781571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9048 0.7503 2.1272 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7338 -150.4965 -131.7990 -17.3668 -6.0267 12.3355

JOB |

Energies

Energy Value Units
SCF Done: -2287.27781571 Eh
Zero-point correction 0.227610 Eh
Thermal correction to Energy 0.250124 Eh
Thermal correction to Enthalpy 0.251068 Eh
Thermal correction to Gibbs Free Energy 0.169558 Eh
Sum of electronic and zero-point Energies -2287.050206 Eh
Sum of electronic and thermal Energies -2287.027692 Eh
Sum of electronic and thermal Enthalpies -2287.026748 Eh
Sum of electronic and thermal Free Energies -2287.108258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9048 0.7503 2.1272 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7338 -150.4965 -131.7990 -17.3668 -6.0267 12.3355

Report data Creative Commons License
This HTML file Creative Commons License