GENERAL INFO

Title: 000125495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 1 N 6 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: -1028.44157398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0598 -0.2049 0.1209 12.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1577 -115.8478 -132.2947 10.6461 24.8036 1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1028.44154701 Eh
Zero-point correction 0.249213 Eh
Thermal correction to Energy 0.269443 Eh
Thermal correction to Enthalpy 0.270388 Eh
Thermal correction to Gibbs Free Energy 0.198736 Eh
Sum of electronic and zero-point Energies -1028.192334 Eh
Sum of electronic and thermal Energies -1028.172104 Eh
Sum of electronic and thermal Enthalpies -1028.171159 Eh
Sum of electronic and thermal Free Energies -1028.242811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6277 8.3941 0.7719 12.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5030 -131.8623 -129.9499 -39.6456 14.1212 15.5979

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