GENERAL INFO

Title: 000065050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 I 1 N 3 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: -825.722200134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6802 -4.2095 3.7763 5.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9410 -114.1970 -116.3936 11.6250 10.9025 -6.2468

JOB |

Energies

Energy Value Units
SCF Done: -825.722256905 Eh
Zero-point correction 0.215763 Eh
Thermal correction to Energy 0.232601 Eh
Thermal correction to Enthalpy 0.233545 Eh
Thermal correction to Gibbs Free Energy 0.169543 Eh
Sum of electronic and zero-point Energies -825.506494 Eh
Sum of electronic and thermal Energies -825.489656 Eh
Sum of electronic and thermal Enthalpies -825.488712 Eh
Sum of electronic and thermal Free Energies -825.552714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 -3.3486 4.4578 5.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2908 -126.4279 -114.4261 -5.6155 8.6068 -7.6608

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