GENERAL INFO

Title: 000159488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 I 2 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: -383.044756470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.1146 1.3607 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5597 -94.0838 -79.7131 0.0058 0.0101 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -383.044786051 Eh
Zero-point correction 0.089429 Eh
Thermal correction to Energy 0.099180 Eh
Thermal correction to Enthalpy 0.100124 Eh
Thermal correction to Gibbs Free Energy 0.048742 Eh
Sum of electronic and zero-point Energies -382.955357 Eh
Sum of electronic and thermal Energies -382.945606 Eh
Sum of electronic and thermal Enthalpies -382.944662 Eh
Sum of electronic and thermal Free Energies -382.996044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -2.9820 1.6298 3.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5605 -101.9676 -80.8089 0.0089 -0.0145 4.4781

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