GENERAL INFO

Title: 000127166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 I 1 N 8 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: -1406.50251048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4721 0.1876 -3.3840 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2074 -203.6207 -181.5276 -7.0419 -8.9087 1.1827

JOB |

Energies

Energy Value Units
SCF Done: -1406.50241816 Eh
Zero-point correction 0.341672 Eh
Thermal correction to Energy 0.368766 Eh
Thermal correction to Enthalpy 0.369710 Eh
Thermal correction to Gibbs Free Energy 0.278377 Eh
Sum of electronic and zero-point Energies -1406.160747 Eh
Sum of electronic and thermal Energies -1406.133652 Eh
Sum of electronic and thermal Enthalpies -1406.132708 Eh
Sum of electronic and thermal Free Energies -1406.224041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2871 1.7914 -3.0880 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3743 -200.9292 -184.1007 -1.2887 -13.6591 -7.8669

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