GENERAL INFO

Title: 000255540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9I2N3O2
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: -532.812365181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3501 1.3236 1.2895 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3668 -110.8566 -97.8448 5.1305 3.9340 0.8136

JOB |

Energies

Energy Value Units
SCF Done: -532.812392755 Eh
Zero-point correction 0.150549 Eh
Thermal correction to Energy 0.164735 Eh
Thermal correction to Enthalpy 0.165680 Eh
Thermal correction to Gibbs Free Energy 0.100484 Eh
Sum of electronic and zero-point Energies -532.661844 Eh
Sum of electronic and thermal Energies -532.647657 Eh
Sum of electronic and thermal Enthalpies -532.646713 Eh
Sum of electronic and thermal Free Energies -532.711908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0352 -1.8184 1.2202 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2133 -108.6080 -97.3569 5.7417 -3.5626 -2.9068

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