GENERAL INFO

Title: 000270407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10INO3S
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: -1037.86099636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8721 2.5363 -4.2792 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1667 -115.8429 -111.4288 -12.1277 -18.6695 1.8107

JOB |

Energies

Energy Value Units
SCF Done: -1037.86095270 Eh
Zero-point correction 0.175566 Eh
Thermal correction to Energy 0.191456 Eh
Thermal correction to Enthalpy 0.192400 Eh
Thermal correction to Gibbs Free Energy 0.129774 Eh
Sum of electronic and zero-point Energies -1037.685387 Eh
Sum of electronic and thermal Energies -1037.669497 Eh
Sum of electronic and thermal Enthalpies -1037.668552 Eh
Sum of electronic and thermal Free Energies -1037.731178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3194 -1.0720 4.3631 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9336 -123.6028 -111.8838 4.7334 19.9881 0.4610

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