GENERAL INFO

Title: 000097297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 N 4 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: -957.109354090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7935 -0.2896 1.6477 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5931 -135.1341 -140.8010 21.8679 2.9535 -8.7894

JOB |

Energies

Energy Value Units
SCF Done: -957.109290707 Eh
Zero-point correction 0.244389 Eh
Thermal correction to Energy 0.263484 Eh
Thermal correction to Enthalpy 0.264428 Eh
Thermal correction to Gibbs Free Energy 0.194192 Eh
Sum of electronic and zero-point Energies -956.864902 Eh
Sum of electronic and thermal Energies -956.845807 Eh
Sum of electronic and thermal Enthalpies -956.844863 Eh
Sum of electronic and thermal Free Energies -956.915098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 -1.7916 1.5286 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6183 -142.1350 -145.5490 3.8197 9.3837 -7.3341

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