GENERAL INFO

Title: 000100929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 N 3 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: -1037.88737729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0148 -1.5600 -1.1704 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3098 -170.0955 -181.5898 3.2594 22.3685 -23.4510

JOB |

Energies

Energy Value Units
SCF Done: -1037.88737140 Eh
Zero-point correction 0.234868 Eh
Thermal correction to Energy 0.261394 Eh
Thermal correction to Enthalpy 0.262338 Eh
Thermal correction to Gibbs Free Energy 0.170450 Eh
Sum of electronic and zero-point Energies -1037.652503 Eh
Sum of electronic and thermal Energies -1037.625977 Eh
Sum of electronic and thermal Enthalpies -1037.625033 Eh
Sum of electronic and thermal Free Energies -1037.716921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 1.2889 1.4672 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6437 -159.6400 -192.0164 1.3746 -22.2024 -16.8603

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