GENERAL INFO

Title: 000118667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 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: -1737.65566707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4880 0.3751 -0.5414 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4039 -145.0623 -149.6138 -7.2846 2.3111 2.1059

JOB |

Energies

Energy Value Units
SCF Done: -1737.65572032 Eh
Zero-point correction 0.306832 Eh
Thermal correction to Energy 0.328697 Eh
Thermal correction to Enthalpy 0.329641 Eh
Thermal correction to Gibbs Free Energy 0.249590 Eh
Sum of electronic and zero-point Energies -1737.348889 Eh
Sum of electronic and thermal Energies -1737.327024 Eh
Sum of electronic and thermal Enthalpies -1737.326080 Eh
Sum of electronic and thermal Free Energies -1737.406130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4557 -0.4708 0.6638 3.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7638 -142.0778 -150.3199 4.2585 3.7454 -0.7523

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