GENERAL INFO

Title: SCH3_C2_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPdS
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: -1928.52103820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1835 -1.6936 2.5917 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1430 -136.9558 -127.7962 -16.3448 -1.2292 6.8302

JOB |

Energies

Energy Value Units
SCF Done: -1928.52103820 Eh
Zero-point correction 0.258182 Eh
Thermal correction to Energy 0.279105 Eh
Thermal correction to Enthalpy 0.280049 Eh
Thermal correction to Gibbs Free Energy 0.204212 Eh
Sum of electronic and zero-point Energies -1928.262857 Eh
Sum of electronic and thermal Energies -1928.241933 Eh
Sum of electronic and thermal Enthalpies -1928.240989 Eh
Sum of electronic and thermal Free Energies -1928.316826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1835 -1.6936 2.5917 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1430 -136.9558 -127.7962 -16.3448 -1.2292 6.8302

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