GENERAL INFO

Title: 000107502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 5 O 3
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: -898.005530256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7076 0.8312 1.9049 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1093 -128.7337 -131.1026 19.5826 1.5271 -6.7952

JOB |

Energies

Energy Value Units
SCF Done: -898.005514018 Eh
Zero-point correction 0.228915 Eh
Thermal correction to Energy 0.246506 Eh
Thermal correction to Enthalpy 0.247450 Eh
Thermal correction to Gibbs Free Energy 0.179497 Eh
Sum of electronic and zero-point Energies -897.776599 Eh
Sum of electronic and thermal Energies -897.759008 Eh
Sum of electronic and thermal Enthalpies -897.758064 Eh
Sum of electronic and thermal Free Energies -897.826017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9677 2.7722 -1.7463 5.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6577 -115.5664 -126.8922 -25.3572 -3.5754 5.1900

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