GENERAL INFO

Title: 000126551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 N 4 O 2
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: -882.853602395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3168 1.4845 0.2429 10.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6579 -120.2336 -132.2485 -1.7214 9.1312 5.6642

JOB |

Energies

Energy Value Units
SCF Done: -882.853597730 Eh
Zero-point correction 0.248187 Eh
Thermal correction to Energy 0.265558 Eh
Thermal correction to Enthalpy 0.266503 Eh
Thermal correction to Gibbs Free Energy 0.200229 Eh
Sum of electronic and zero-point Energies -882.605411 Eh
Sum of electronic and thermal Energies -882.588039 Eh
Sum of electronic and thermal Enthalpies -882.587095 Eh
Sum of electronic and thermal Free Energies -882.653369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9382 -3.1237 0.4299 10.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2127 -122.5164 -133.2313 -7.0945 -9.1956 1.9729

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