GENERAL INFO

Title: 000188325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 2 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: -845.620918991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6861 -0.2079 -0.7515 1.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3142 -119.9147 -111.4409 4.1505 4.0936 3.5061

JOB |

Energies

Energy Value Units
SCF Done: -845.620820243 Eh
Zero-point correction 0.205127 Eh
Thermal correction to Energy 0.220888 Eh
Thermal correction to Enthalpy 0.221833 Eh
Thermal correction to Gibbs Free Energy 0.158388 Eh
Sum of electronic and zero-point Energies -845.415693 Eh
Sum of electronic and thermal Energies -845.399932 Eh
Sum of electronic and thermal Enthalpies -845.398988 Eh
Sum of electronic and thermal Free Energies -845.462432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5871 0.2880 0.8073 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0802 -129.8977 -110.0544 -12.1753 2.7132 0.4932

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