GENERAL INFO

Title: SH_C2-C5_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251248
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NPdS2
Calculation type: Geometry optimization TS
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: -2287.22216262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 -1.6464 -2.2122 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3728 -140.8826 -142.9622 7.8995 6.6391 -7.1396

JOB |

Energies

Energy Value Units
SCF Done: -2287.22216262 Eh
Zero-point correction 0.228044 Eh
Thermal correction to Energy 0.249167 Eh
Thermal correction to Enthalpy 0.250111 Eh
Thermal correction to Gibbs Free Energy 0.172905 Eh
Sum of electronic and zero-point Energies -2286.994118 Eh
Sum of electronic and thermal Energies -2286.972996 Eh
Sum of electronic and thermal Enthalpies -2286.972051 Eh
Sum of electronic and thermal Free Energies -2287.049258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 -1.6464 -2.2122 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3728 -140.8826 -142.9622 7.8995 6.6391 -7.1396

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