GENERAL INFO

Title: 000284984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10IN3O4
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: -786.461301782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6716 -3.2296 1.4778 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9127 -101.2531 -114.1217 11.0016 6.7271 1.4940

JOB |

Energies

Energy Value Units
SCF Done: -786.461333784 Eh
Zero-point correction 0.188772 Eh
Thermal correction to Energy 0.204383 Eh
Thermal correction to Enthalpy 0.205327 Eh
Thermal correction to Gibbs Free Energy 0.143275 Eh
Sum of electronic and zero-point Energies -786.272562 Eh
Sum of electronic and thermal Energies -786.256951 Eh
Sum of electronic and thermal Enthalpies -786.256007 Eh
Sum of electronic and thermal Free Energies -786.318059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2227 2.7609 -1.6867 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6466 -93.3166 -113.8695 -6.0422 -6.5666 1.2340

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