GENERAL INFO

Title: 000250731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12IN3O2
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: -675.459222485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2849 -0.5160 0.5188 6.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3978 -107.0861 -102.7767 13.6255 -1.5713 0.7125

JOB |

Energies

Energy Value Units
SCF Done: -675.459214498 Eh
Zero-point correction 0.206601 Eh
Thermal correction to Energy 0.222345 Eh
Thermal correction to Enthalpy 0.223289 Eh
Thermal correction to Gibbs Free Energy 0.161681 Eh
Sum of electronic and zero-point Energies -675.252613 Eh
Sum of electronic and thermal Energies -675.236870 Eh
Sum of electronic and thermal Enthalpies -675.235926 Eh
Sum of electronic and thermal Free Energies -675.297534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1960 -5.9167 0.4518 6.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2562 -90.6624 -102.7759 1.0572 -1.0724 0.1055

Report data Creative Commons License
This HTML file Creative Commons License