GENERAL INFO

Title: 000130523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 I 1 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.584523040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3547 -0.7838 -0.0002 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7040 -48.7568 -78.5269 11.3570 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -481.584501908 Eh
Zero-point correction 0.105129 Eh
Thermal correction to Energy 0.115051 Eh
Thermal correction to Enthalpy 0.115995 Eh
Thermal correction to Gibbs Free Energy 0.068022 Eh
Sum of electronic and zero-point Energies -481.479373 Eh
Sum of electronic and thermal Energies -481.469451 Eh
Sum of electronic and thermal Enthalpies -481.468507 Eh
Sum of electronic and thermal Free Energies -481.516480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6424 -0.5763 0.0011 11.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6750 -43.6034 -78.5281 -10.8350 0.0034 -0.0005

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