GENERAL INFO

Title: 000129132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1337.67815973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8930 0.1090 0.2271 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2737 -174.9443 -183.7624 10.7020 22.9698 -13.0518

JOB |

Energies

Energy Value Units
SCF Done: -1337.67806168 Eh
Zero-point correction 0.385808 Eh
Thermal correction to Energy 0.412379 Eh
Thermal correction to Enthalpy 0.413323 Eh
Thermal correction to Gibbs Free Energy 0.324396 Eh
Sum of electronic and zero-point Energies -1337.292254 Eh
Sum of electronic and thermal Energies -1337.265682 Eh
Sum of electronic and thermal Enthalpies -1337.264738 Eh
Sum of electronic and thermal Free Energies -1337.353666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7761 0.8189 -0.2414 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3338 -173.7601 -170.2351 -19.2142 -17.1100 -4.4966

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