GENERAL INFO

Title: 000215001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5I4NO5
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: -859.645637931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4280 -0.0629 2.8398 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7833 -157.7590 -181.4256 0.4499 -14.9314 0.8921

JOB |

Energies

Energy Value Units
SCF Done: -859.645610353 Eh
Zero-point correction 0.135606 Eh
Thermal correction to Energy 0.157890 Eh
Thermal correction to Enthalpy 0.158834 Eh
Thermal correction to Gibbs Free Energy 0.075616 Eh
Sum of electronic and zero-point Energies -859.510005 Eh
Sum of electronic and thermal Energies -859.487721 Eh
Sum of electronic and thermal Enthalpies -859.486777 Eh
Sum of electronic and thermal Free Energies -859.569994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 0.0457 2.8077 2.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4940 -157.7325 -178.7502 -0.2966 -17.5840 -0.3094

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