GENERAL INFO

Title: 000261941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6IN3O3
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: -632.668767818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0965 0.1479 1.2486 6.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7945 -85.3049 -86.3154 -1.6055 6.3435 -1.2480

JOB |

Energies

Energy Value Units
SCF Done: -632.668730531 Eh
Zero-point correction 0.124919 Eh
Thermal correction to Energy 0.137295 Eh
Thermal correction to Enthalpy 0.138239 Eh
Thermal correction to Gibbs Free Energy 0.081735 Eh
Sum of electronic and zero-point Energies -632.543812 Eh
Sum of electronic and thermal Energies -632.531436 Eh
Sum of electronic and thermal Enthalpies -632.530492 Eh
Sum of electronic and thermal Free Energies -632.586996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9282 3.7051 0.8528 6.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0459 -91.1780 -85.5011 15.5818 3.4961 -3.1578

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