GENERAL INFO

Title: 000272005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10I2N2O3
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: -668.137517478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4783 -0.0884 -0.0586 1.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9542 -126.2916 -125.0988 -1.1270 0.4829 1.2485

JOB |

Energies

Energy Value Units
SCF Done: -668.137513417 Eh
Zero-point correction 0.180472 Eh
Thermal correction to Energy 0.196413 Eh
Thermal correction to Enthalpy 0.197357 Eh
Thermal correction to Gibbs Free Energy 0.131748 Eh
Sum of electronic and zero-point Energies -667.957041 Eh
Sum of electronic and thermal Energies -667.941101 Eh
Sum of electronic and thermal Enthalpies -667.940157 Eh
Sum of electronic and thermal Free Energies -668.005766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5502 1.3745 -0.0795 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6347 -125.9050 -125.5258 1.9499 -1.5864 -0.0113

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