GENERAL INFO

Title: 000291480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18INO4S
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: -1422.21784286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1114 0.0324 2.5783 2.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6177 -138.1634 -169.7590 3.2897 16.3946 2.3222

JOB |

Energies

Energy Value Units
SCF Done: -1422.21785367 Eh
Zero-point correction 0.312636 Eh
Thermal correction to Energy 0.338211 Eh
Thermal correction to Enthalpy 0.339155 Eh
Thermal correction to Gibbs Free Energy 0.254151 Eh
Sum of electronic and zero-point Energies -1421.905217 Eh
Sum of electronic and thermal Energies -1421.879642 Eh
Sum of electronic and thermal Enthalpies -1421.878698 Eh
Sum of electronic and thermal Free Energies -1421.963702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 0.6655 2.0506 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8391 -139.4469 -159.9188 9.7846 16.7188 -3.4727

Report data Creative Commons License
This HTML file Creative Commons License