GENERAL INFO

Title: 000078172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 I 1 N 3 O 6
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: -855.598409358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5248 0.0074 0.1763 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2932 -124.9171 -103.9260 0.0001 4.4275 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -855.598415028 Eh
Zero-point correction 0.090805 Eh
Thermal correction to Energy 0.105063 Eh
Thermal correction to Enthalpy 0.106007 Eh
Thermal correction to Gibbs Free Energy 0.046219 Eh
Sum of electronic and zero-point Energies -855.507610 Eh
Sum of electronic and thermal Energies -855.493352 Eh
Sum of electronic and thermal Enthalpies -855.492408 Eh
Sum of electronic and thermal Free Energies -855.552196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5314 -0.0060 -0.1045 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7781 -124.9173 -104.3749 0.0154 -4.7175 -0.0070

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