GENERAL INFO

Title: 000154959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 I 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: -1608.66031238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8868 -1.2278 0.6666 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1773 -178.2687 -177.1048 -10.0972 2.3537 -15.0435

JOB |

Energies

Energy Value Units
SCF Done: -1608.66021319 Eh
Zero-point correction 0.344058 Eh
Thermal correction to Energy 0.371895 Eh
Thermal correction to Enthalpy 0.372839 Eh
Thermal correction to Gibbs Free Energy 0.280626 Eh
Sum of electronic and zero-point Energies -1608.316155 Eh
Sum of electronic and thermal Energies -1608.288318 Eh
Sum of electronic and thermal Enthalpies -1608.287374 Eh
Sum of electronic and thermal Free Energies -1608.379587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0556 -0.3999 0.3326 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5748 -173.3751 -188.4670 -29.0490 -1.9198 -12.1021

Report data Creative Commons License
This HTML file Creative Commons License