GENERAL INFO

Title: 000233259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9I2NO5
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: -839.155008650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -8.2050 -2.1460 8.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7825 -135.5975 -142.5514 -0.0028 -0.0040 7.8099

JOB |

Energies

Energy Value Units
SCF Done: -839.155012286 Eh
Zero-point correction 0.178095 Eh
Thermal correction to Energy 0.198659 Eh
Thermal correction to Enthalpy 0.199603 Eh
Thermal correction to Gibbs Free Energy 0.123084 Eh
Sum of electronic and zero-point Energies -838.976917 Eh
Sum of electronic and thermal Energies -838.956354 Eh
Sum of electronic and thermal Enthalpies -838.955410 Eh
Sum of electronic and thermal Free Energies -839.031928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 7.9226 -3.0264 8.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7815 -123.5491 -141.1945 -0.0020 0.0000 -10.4740

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