GENERAL INFO

Title: 000135326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 3
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: -485.890606701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5040 -1.1021 -1.6100 5.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6666 -84.5935 -82.6168 8.5417 -4.4172 -0.5649

JOB |

Energies

Energy Value Units
SCF Done: -485.890606082 Eh
Zero-point correction 0.169152 Eh
Thermal correction to Energy 0.180565 Eh
Thermal correction to Enthalpy 0.181509 Eh
Thermal correction to Gibbs Free Energy 0.129212 Eh
Sum of electronic and zero-point Energies -485.721454 Eh
Sum of electronic and thermal Energies -485.710041 Eh
Sum of electronic and thermal Enthalpies -485.709097 Eh
Sum of electronic and thermal Free Energies -485.761394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6358 -0.4259 -1.4695 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2257 -78.7663 -82.7748 11.3079 5.9980 0.8414

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