GENERAL INFO

Title: 000232949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7I2N3O
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: -532.616521837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6050 2.0350 0.6247 3.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4318 -104.6206 -109.0267 -2.9216 -0.3597 -1.6601

JOB |

Energies

Energy Value Units
SCF Done: -532.616449884 Eh
Zero-point correction 0.137178 Eh
Thermal correction to Energy 0.151111 Eh
Thermal correction to Enthalpy 0.152055 Eh
Thermal correction to Gibbs Free Energy 0.093037 Eh
Sum of electronic and zero-point Energies -532.479272 Eh
Sum of electronic and thermal Energies -532.465339 Eh
Sum of electronic and thermal Enthalpies -532.464395 Eh
Sum of electronic and thermal Free Energies -532.523412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3085 -3.0350 -0.6289 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8764 -99.8661 -108.9317 -7.0859 -1.9510 -0.9765

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