GENERAL INFO

Title: SCH3_C2_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251360
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: -1928.52376995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4283 3.0223 0.5821 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7724 -133.0270 -129.4522 -19.7077 -0.3509 -4.6996

JOB |

Energies

Energy Value Units
SCF Done: -1928.52376995 Eh
Zero-point correction 0.256915 Eh
Thermal correction to Energy 0.278139 Eh
Thermal correction to Enthalpy 0.279083 Eh
Thermal correction to Gibbs Free Energy 0.202110 Eh
Sum of electronic and zero-point Energies -1928.266855 Eh
Sum of electronic and thermal Energies -1928.245631 Eh
Sum of electronic and thermal Enthalpies -1928.244687 Eh
Sum of electronic and thermal Free Energies -1928.321660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4283 3.0223 0.5821 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7724 -133.0270 -129.4522 -19.7077 -0.3509 -4.6996

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