GENERAL INFO

Title: 000068212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 I 2 N 1 O 5
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: -760.670600243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.0989 -2.3164 7.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0516 -122.8319 -129.2063 -0.0001 0.0007 7.4070

JOB |

Energies

Energy Value Units
SCF Done: -760.670605204 Eh
Zero-point correction 0.123057 Eh
Thermal correction to Energy 0.140028 Eh
Thermal correction to Enthalpy 0.140972 Eh
Thermal correction to Gibbs Free Energy 0.073338 Eh
Sum of electronic and zero-point Energies -760.547548 Eh
Sum of electronic and thermal Energies -760.530577 Eh
Sum of electronic and thermal Enthalpies -760.529633 Eh
Sum of electronic and thermal Free Energies -760.597268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 6.9541 2.7202 7.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0522 -111.0521 -128.2292 0.0012 -0.0012 10.3345

Report data Creative Commons License
This HTML file Creative Commons License