GENERAL INFO

Title: 000211687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10INOS2
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: -1361.82058124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4497 1.5087 0.5195 2.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4948 -135.8307 -118.7725 4.6759 1.0667 -8.8577

JOB |

Energies

Energy Value Units
SCF Done: -1361.82050984 Eh
Zero-point correction 0.184362 Eh
Thermal correction to Energy 0.200307 Eh
Thermal correction to Enthalpy 0.201251 Eh
Thermal correction to Gibbs Free Energy 0.137437 Eh
Sum of electronic and zero-point Energies -1361.636147 Eh
Sum of electronic and thermal Energies -1361.620203 Eh
Sum of electronic and thermal Enthalpies -1361.619258 Eh
Sum of electronic and thermal Free Energies -1361.683073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 -1.8382 0.3244 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3668 -136.8393 -115.7890 10.3289 -1.1931 3.9690

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