GENERAL INFO

Title: 000236955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13I2NO3S
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: -1127.30822115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6706 0.3447 1.4032 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1439 -143.7665 -137.8871 -7.9919 8.6288 8.8854

JOB |

Energies

Energy Value Units
SCF Done: -1127.30817082 Eh
Zero-point correction 0.223178 Eh
Thermal correction to Energy 0.244301 Eh
Thermal correction to Enthalpy 0.245246 Eh
Thermal correction to Gibbs Free Energy 0.167277 Eh
Sum of electronic and zero-point Energies -1127.084993 Eh
Sum of electronic and thermal Energies -1127.063869 Eh
Sum of electronic and thermal Enthalpies -1127.062925 Eh
Sum of electronic and thermal Free Energies -1127.140894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7080 0.4157 1.2763 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9181 -140.0020 -142.6292 -4.3048 8.1233 9.6139

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