GENERAL INFO

Title: 000004748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 3 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: -1911.80931391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 2.8768 2.0904 4.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5359 -177.3504 -177.7437 -5.4553 -18.7328 -3.1940

JOB |

Energies

Energy Value Units
SCF Done: -1911.80917530 Eh
Zero-point correction 0.432550 Eh
Thermal correction to Energy 0.457583 Eh
Thermal correction to Enthalpy 0.458527 Eh
Thermal correction to Gibbs Free Energy 0.375183 Eh
Sum of electronic and zero-point Energies -1911.376625 Eh
Sum of electronic and thermal Energies -1911.351592 Eh
Sum of electronic and thermal Enthalpies -1911.350648 Eh
Sum of electronic and thermal Free Energies -1911.433992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9671 -3.1194 1.7426 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6368 -176.7290 -176.9728 -8.1873 18.0352 2.6766

Report data Creative Commons License
This HTML file Creative Commons License