GENERAL INFO

Title: 000109602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 I 1 N 6 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: -1260.02090148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8411 4.8824 -1.7878 12.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4891 -168.5840 -177.1230 -18.8474 10.6197 -4.1745

JOB |

Energies

Energy Value Units
SCF Done: -1260.02077494 Eh
Zero-point correction 0.329225 Eh
Thermal correction to Energy 0.357024 Eh
Thermal correction to Enthalpy 0.357968 Eh
Thermal correction to Gibbs Free Energy 0.266733 Eh
Sum of electronic and zero-point Energies -1259.691550 Eh
Sum of electronic and thermal Energies -1259.663751 Eh
Sum of electronic and thermal Enthalpies -1259.662807 Eh
Sum of electronic and thermal Free Energies -1259.754041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8647 -6.8735 -0.0155 12.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5629 -168.1844 -178.6684 -15.4201 0.1984 -0.3520

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