GENERAL INFO

Title: 000134239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 I 1 N 1 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: -1426.98540597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 6.5232 -2.0421 7.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5694 -184.6484 -164.6673 -7.2655 -2.1760 6.3818

JOB |

Energies

Energy Value Units
SCF Done: -1426.98530493 Eh
Zero-point correction 0.403151 Eh
Thermal correction to Energy 0.430871 Eh
Thermal correction to Enthalpy 0.431815 Eh
Thermal correction to Gibbs Free Energy 0.336365 Eh
Sum of electronic and zero-point Energies -1426.582154 Eh
Sum of electronic and thermal Energies -1426.554434 Eh
Sum of electronic and thermal Enthalpies -1426.553489 Eh
Sum of electronic and thermal Free Energies -1426.648940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -6.3086 -2.4479 7.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5831 -186.4726 -165.5426 6.5219 6.7146 -7.8961

Report data Creative Commons License
This HTML file Creative Commons License