GENERAL INFO

Title: 000177342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 I 1 N 3 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: -748.306138625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8006 -6.7875 3.6683 7.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1729 -101.1214 -102.4003 -5.5808 0.5858 -4.1785

JOB |

Energies

Energy Value Units
SCF Done: -748.306022998 Eh
Zero-point correction 0.179907 Eh
Thermal correction to Energy 0.195208 Eh
Thermal correction to Enthalpy 0.196152 Eh
Thermal correction to Gibbs Free Energy 0.132746 Eh
Sum of electronic and zero-point Energies -748.126116 Eh
Sum of electronic and thermal Energies -748.110815 Eh
Sum of electronic and thermal Enthalpies -748.109871 Eh
Sum of electronic and thermal Free Energies -748.173277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7016 6.1076 -4.4692 7.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5934 -103.6668 -102.4414 20.1787 -6.6784 -4.7008

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