GENERAL INFO

Title: 000270503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9IN2O3
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: -656.074542874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1260 1.1210 -0.7182 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6161 -97.8435 -98.2544 -6.1712 6.4230 -0.3274

JOB |

Energies

Energy Value Units
SCF Done: -656.074582076 Eh
Zero-point correction 0.169232 Eh
Thermal correction to Energy 0.181981 Eh
Thermal correction to Enthalpy 0.182925 Eh
Thermal correction to Gibbs Free Energy 0.127434 Eh
Sum of electronic and zero-point Energies -655.905350 Eh
Sum of electronic and thermal Energies -655.892601 Eh
Sum of electronic and thermal Enthalpies -655.891657 Eh
Sum of electronic and thermal Free Energies -655.947148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5427 -4.1449 1.2160 6.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6388 -97.6683 -97.4792 3.4402 -6.5771 -3.5711

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