GENERAL INFO

Title: 000234537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11IN2O2
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: -506.043139561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4588 -0.2804 -1.9792 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5297 -81.5659 -89.8929 0.4185 5.5373 -2.6056

JOB |

Energies

Energy Value Units
SCF Done: -506.043165203 Eh
Zero-point correction 0.172818 Eh
Thermal correction to Energy 0.185736 Eh
Thermal correction to Enthalpy 0.186680 Eh
Thermal correction to Gibbs Free Energy 0.130178 Eh
Sum of electronic and zero-point Energies -505.870347 Eh
Sum of electronic and thermal Energies -505.857429 Eh
Sum of electronic and thermal Enthalpies -505.856485 Eh
Sum of electronic and thermal Free Energies -505.912988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 2.0392 0.1600 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5251 -89.3713 -81.3283 2.7964 0.9698 -2.6120

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