GENERAL INFO

Title: 000029754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22243
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: -828.963367361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 0.6255 -4.9751 5.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7204 -146.9846 -160.7934 -4.1705 -11.1390 -18.6154

JOB |

Energies

Energy Value Units
SCF Done: -828.963433489 Eh
Zero-point correction 0.158067 Eh
Thermal correction to Energy 0.179118 Eh
Thermal correction to Enthalpy 0.180062 Eh
Thermal correction to Gibbs Free Energy 0.102164 Eh
Sum of electronic and zero-point Energies -828.805366 Eh
Sum of electronic and thermal Energies -828.784316 Eh
Sum of electronic and thermal Enthalpies -828.783372 Eh
Sum of electronic and thermal Free Energies -828.861269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 1.3054 -4.8320 5.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9792 -142.4992 -169.4825 0.9042 -6.8827 -16.9160

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