GENERAL INFO

Title: 000081085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 3 O 3 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: -2061.92090911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2900 1.7625 1.5010 10.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2960 -204.2589 -182.1238 0.7743 -1.7082 -0.3546

JOB |

Energies

Energy Value Units
SCF Done: -2061.92102810 Eh
Zero-point correction 0.433570 Eh
Thermal correction to Energy 0.463875 Eh
Thermal correction to Enthalpy 0.464819 Eh
Thermal correction to Gibbs Free Energy 0.367185 Eh
Sum of electronic and zero-point Energies -2061.487458 Eh
Sum of electronic and thermal Energies -2061.457153 Eh
Sum of electronic and thermal Enthalpies -2061.456209 Eh
Sum of electronic and thermal Free Energies -2061.553843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3069 1.7338 1.4142 10.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5135 -204.3924 -183.1788 4.4377 -2.0968 3.5224

Report data Creative Commons License
This HTML file Creative Commons License