GENERAL INFO

Title: 000074892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 I 2 N 2 O 2 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: -1108.48903686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7943 -0.5742 -0.6343 4.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4026 -158.7042 -145.4402 8.3496 22.3792 -1.4948

JOB |

Energies

Energy Value Units
SCF Done: -1108.48902872 Eh
Zero-point correction 0.258070 Eh
Thermal correction to Energy 0.279263 Eh
Thermal correction to Enthalpy 0.280208 Eh
Thermal correction to Gibbs Free Energy 0.200616 Eh
Sum of electronic and zero-point Energies -1108.230959 Eh
Sum of electronic and thermal Energies -1108.209765 Eh
Sum of electronic and thermal Enthalpies -1108.208821 Eh
Sum of electronic and thermal Free Energies -1108.288412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5769 1.6230 -0.3704 4.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2869 -155.7176 -143.2742 -3.4168 20.5295 9.3088

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