GENERAL INFO

Title: 000122245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 I 1 N 2 O 4 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: -1558.33051410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 4.3759 -0.2186 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9062 -175.1246 -182.4427 -16.5038 29.7613 10.8028

JOB |

Energies

Energy Value Units
SCF Done: -1558.33051030 Eh
Zero-point correction 0.431854 Eh
Thermal correction to Energy 0.462286 Eh
Thermal correction to Enthalpy 0.463230 Eh
Thermal correction to Gibbs Free Energy 0.362992 Eh
Sum of electronic and zero-point Energies -1557.898656 Eh
Sum of electronic and thermal Energies -1557.868224 Eh
Sum of electronic and thermal Enthalpies -1557.867280 Eh
Sum of electronic and thermal Free Energies -1557.967518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -4.2769 -0.9430 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4148 -173.7184 -187.7193 -5.6718 -30.1365 -10.5460

Report data Creative Commons License
This HTML file Creative Commons License