GENERAL INFO

Title: SH_C2-C6_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251080
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: -2287.23793973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7550 -3.1055 -2.9309 8.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9962 -134.2298 -152.2727 0.4372 6.2725 4.4469

JOB |

Energies

Energy Value Units
SCF Done: -2287.23793973 Eh
Zero-point correction 0.229381 Eh
Thermal correction to Energy 0.250522 Eh
Thermal correction to Enthalpy 0.251466 Eh
Thermal correction to Gibbs Free Energy 0.175227 Eh
Sum of electronic and zero-point Energies -2287.008559 Eh
Sum of electronic and thermal Energies -2286.987418 Eh
Sum of electronic and thermal Enthalpies -2286.986474 Eh
Sum of electronic and thermal Free Energies -2287.062713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7550 -3.1055 -2.9309 8.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9963 -134.2298 -152.2727 0.4371 6.2725 4.4469

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