GENERAL INFO

Title: 000128262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1192.65996498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1835 2.0337 3.5117 10.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2159 -115.0159 -134.3277 4.6266 12.5313 3.4276

JOB |

Energies

Energy Value Units
SCF Done: -1192.65993591 Eh
Zero-point correction 0.254041 Eh
Thermal correction to Energy 0.276323 Eh
Thermal correction to Enthalpy 0.277267 Eh
Thermal correction to Gibbs Free Energy 0.200136 Eh
Sum of electronic and zero-point Energies -1192.405895 Eh
Sum of electronic and thermal Energies -1192.383613 Eh
Sum of electronic and thermal Enthalpies -1192.382669 Eh
Sum of electronic and thermal Free Energies -1192.459800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4690 0.2666 -3.3256 10.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3818 -116.4057 -131.0872 9.4434 9.3082 -10.5788

Report data Creative Commons License
This HTML file Creative Commons License