GENERAL INFO

Title: SH_C2-C5_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251292
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: -2287.22810524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4748 -4.3736 -2.0806 9.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9258 -132.1337 -150.2836 -3.9638 10.7049 -4.0228

JOB |

Energies

Energy Value Units
SCF Done: -2287.22810524 Eh
Zero-point correction 0.229188 Eh
Thermal correction to Energy 0.250450 Eh
Thermal correction to Enthalpy 0.251394 Eh
Thermal correction to Gibbs Free Energy 0.174426 Eh
Sum of electronic and zero-point Energies -2286.998917 Eh
Sum of electronic and thermal Energies -2286.977656 Eh
Sum of electronic and thermal Enthalpies -2286.976711 Eh
Sum of electronic and thermal Free Energies -2287.053679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4748 -4.3736 -2.0806 9.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9258 -132.1337 -150.2836 -3.9638 10.7049 -4.0228

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