GENERAL INFO

Title: 000038159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 2 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: -2371.25844683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 -5.2368 -2.4380 5.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7269 -184.9257 -179.7119 18.2010 -4.1112 7.3744

JOB |

Energies

Energy Value Units
SCF Done: -2371.25839060 Eh
Zero-point correction 0.420326 Eh
Thermal correction to Energy 0.448376 Eh
Thermal correction to Enthalpy 0.449320 Eh
Thermal correction to Gibbs Free Energy 0.357334 Eh
Sum of electronic and zero-point Energies -2370.838065 Eh
Sum of electronic and thermal Energies -2370.810015 Eh
Sum of electronic and thermal Enthalpies -2370.809071 Eh
Sum of electronic and thermal Free Energies -2370.901057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 5.2419 -1.4358 5.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0410 -175.7949 -180.3300 8.6157 0.9359 -2.0331

Report data Creative Commons License
This HTML file Creative Commons License