GENERAL INFO

Title: 000184751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 O 3 Si 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2023.90071179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9796 2.6343 0.2790 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6413 -164.1848 -156.1361 -2.1092 -5.0418 9.0992

JOB |

Energies

Energy Value Units
SCF Done: -2023.90066541 Eh
Zero-point correction 0.264269 Eh
Thermal correction to Energy 0.288629 Eh
Thermal correction to Enthalpy 0.289573 Eh
Thermal correction to Gibbs Free Energy 0.207543 Eh
Sum of electronic and zero-point Energies -2023.636396 Eh
Sum of electronic and thermal Energies -2023.612036 Eh
Sum of electronic and thermal Enthalpies -2023.611092 Eh
Sum of electronic and thermal Free Energies -2023.693122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9735 1.7982 -1.9501 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0006 -168.5191 -147.3610 -7.1225 -8.6746 0.8491

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