GENERAL INFO

Title: 000203490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 1 N 2 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: -1169.34975666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1877 -2.4241 1.7476 5.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2652 -105.2280 -129.5999 2.8313 7.9936 -3.7680

JOB |

Energies

Energy Value Units
SCF Done: -1169.34977358 Eh
Zero-point correction 0.204586 Eh
Thermal correction to Energy 0.224143 Eh
Thermal correction to Enthalpy 0.225087 Eh
Thermal correction to Gibbs Free Energy 0.151651 Eh
Sum of electronic and zero-point Energies -1169.145188 Eh
Sum of electronic and thermal Energies -1169.125631 Eh
Sum of electronic and thermal Enthalpies -1169.124687 Eh
Sum of electronic and thermal Free Energies -1169.198123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1698 -2.2926 -1.9540 5.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5299 -106.3985 -133.8625 -1.6557 14.6105 0.3423

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