GENERAL INFO

Title: 000096135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 I 1 N 1 O 4
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: -714.001271835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2847 -0.1548 0.0781 1.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0630 -87.0568 -103.4020 -6.5083 1.4897 0.2086

JOB |

Energies

Energy Value Units
SCF Done: -714.001233228 Eh
Zero-point correction 0.159554 Eh
Thermal correction to Energy 0.174134 Eh
Thermal correction to Enthalpy 0.175078 Eh
Thermal correction to Gibbs Free Energy 0.114105 Eh
Sum of electronic and zero-point Energies -713.841679 Eh
Sum of electronic and thermal Energies -713.827100 Eh
Sum of electronic and thermal Enthalpies -713.826156 Eh
Sum of electronic and thermal Free Energies -713.887129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1531 0.5886 0.0661 1.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1542 -93.9809 -103.2056 14.1087 -0.2942 -0.1451

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