GENERAL INFO

Title: 000194600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 I 1 N 1 O 2
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: -334.155220146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 -2.0774 0.9702 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8825 -44.8093 -60.6097 4.0853 0.4767 -0.7913

JOB |

Energies

Energy Value Units
SCF Done: -334.155232080 Eh
Zero-point correction 0.094565 Eh
Thermal correction to Energy 0.103141 Eh
Thermal correction to Enthalpy 0.104085 Eh
Thermal correction to Gibbs Free Energy 0.058584 Eh
Sum of electronic and zero-point Energies -334.060667 Eh
Sum of electronic and thermal Energies -334.052091 Eh
Sum of electronic and thermal Enthalpies -334.051147 Eh
Sum of electronic and thermal Free Energies -334.096648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4467 1.8265 -0.8713 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1824 -43.8746 -60.6786 3.1816 -1.5210 0.8304

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