GENERAL INFO

Title: 000049783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 I 3 N 2 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: -828.980532308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8499 1.2502 -1.6955 3.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0639 -141.5741 -156.3185 -0.0505 25.2499 4.7187

JOB |

Energies

Energy Value Units
SCF Done: -828.980603968 Eh
Zero-point correction 0.158426 Eh
Thermal correction to Energy 0.179591 Eh
Thermal correction to Enthalpy 0.180535 Eh
Thermal correction to Gibbs Free Energy 0.102931 Eh
Sum of electronic and zero-point Energies -828.822178 Eh
Sum of electronic and thermal Energies -828.801013 Eh
Sum of electronic and thermal Enthalpies -828.800069 Eh
Sum of electronic and thermal Free Energies -828.877673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3000 1.7240 2.0686 3.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7018 -140.8635 -162.1147 -2.6562 20.1095 -8.5571

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