GENERAL INFO

Title: 000212317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5IN2O3
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: -577.552313391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2778 -5.1750 1.0174 6.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0580 -73.9428 -85.6763 17.9965 -3.5548 -1.1392

JOB |

Energies

Energy Value Units
SCF Done: -577.552298188 Eh
Zero-point correction 0.110234 Eh
Thermal correction to Energy 0.121934 Eh
Thermal correction to Enthalpy 0.122878 Eh
Thermal correction to Gibbs Free Energy 0.068994 Eh
Sum of electronic and zero-point Energies -577.442064 Eh
Sum of electronic and thermal Energies -577.430364 Eh
Sum of electronic and thermal Enthalpies -577.429420 Eh
Sum of electronic and thermal Free Energies -577.483304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5508 -3.7024 -1.2639 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1063 -67.9311 -85.4082 -20.6038 -5.2619 2.5550

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