GENERAL INFO

Title: 000191610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 I 1 N 2 O 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: -502.679781831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 -4.0669 1.2870 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7653 -69.8843 -76.2724 -7.7329 5.5694 4.5565

JOB |

Energies

Energy Value Units
SCF Done: -502.679733890 Eh
Zero-point correction 0.121796 Eh
Thermal correction to Energy 0.133231 Eh
Thermal correction to Enthalpy 0.134175 Eh
Thermal correction to Gibbs Free Energy 0.081144 Eh
Sum of electronic and zero-point Energies -502.557938 Eh
Sum of electronic and thermal Energies -502.546503 Eh
Sum of electronic and thermal Enthalpies -502.545559 Eh
Sum of electronic and thermal Free Energies -502.598590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4189 3.4050 -1.1428 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5609 -73.3643 -76.4401 8.2553 -3.7498 6.3222

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