GENERAL INFO

Title: 000114323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 O 2 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: -1815.11514229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 -0.9143 -1.2581 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9471 -153.1015 -151.6885 -0.3977 -10.0466 -2.5042

JOB |

Energies

Energy Value Units
SCF Done: -1815.11511918 Eh
Zero-point correction 0.353701 Eh
Thermal correction to Energy 0.378163 Eh
Thermal correction to Enthalpy 0.379107 Eh
Thermal correction to Gibbs Free Energy 0.298088 Eh
Sum of electronic and zero-point Energies -1814.761419 Eh
Sum of electronic and thermal Energies -1814.736956 Eh
Sum of electronic and thermal Enthalpies -1814.736012 Eh
Sum of electronic and thermal Free Energies -1814.817032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 0.5201 1.7167 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0108 -152.3805 -149.0120 0.1227 8.6521 -3.9502

Report data Creative Commons License
This HTML file Creative Commons License