GENERAL INFO

Title: 000227764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5I2NO5S
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: -1120.35006813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5303 -0.5859 -3.3761 7.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5661 -125.9787 -133.7916 -3.8091 -8.1281 -4.5495

JOB |

Energies

Energy Value Units
SCF Done: -1120.35006738 Eh
Zero-point correction 0.115234 Eh
Thermal correction to Energy 0.133128 Eh
Thermal correction to Enthalpy 0.134073 Eh
Thermal correction to Gibbs Free Energy 0.063622 Eh
Sum of electronic and zero-point Energies -1120.234834 Eh
Sum of electronic and thermal Energies -1120.216939 Eh
Sum of electronic and thermal Enthalpies -1120.215995 Eh
Sum of electronic and thermal Free Energies -1120.286445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0388 3.9165 -3.6944 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1329 -126.7218 -134.3325 1.4844 -3.9208 -8.6346

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