GENERAL INFO

Title: 000130522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.293627603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9488 -3.1560 0.0128 3.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4821 -62.9054 -78.0082 2.7140 -0.6410 0.4807

JOB |

Energies

Energy Value Units
SCF Done: -481.293583781 Eh
Zero-point correction 0.090427 Eh
Thermal correction to Energy 0.102462 Eh
Thermal correction to Enthalpy 0.103406 Eh
Thermal correction to Gibbs Free Energy 0.047008 Eh
Sum of electronic and zero-point Energies -481.203156 Eh
Sum of electronic and thermal Energies -481.191122 Eh
Sum of electronic and thermal Enthalpies -481.190178 Eh
Sum of electronic and thermal Free Energies -481.246576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1791 1.9093 0.0055 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2043 -64.2069 -77.9893 -15.1597 0.0069 0.0243

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