GENERAL INFO

Title: 000059800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 I 3 N 5 O 2
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: -919.414802719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4271 -0.9887 0.9512 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8211 -167.5026 -162.5746 3.1238 -13.9134 9.3913

JOB |

Energies

Energy Value Units
SCF Done: -919.414765530 Eh
Zero-point correction 0.189348 Eh
Thermal correction to Energy 0.211493 Eh
Thermal correction to Enthalpy 0.212438 Eh
Thermal correction to Gibbs Free Energy 0.132214 Eh
Sum of electronic and zero-point Energies -919.225418 Eh
Sum of electronic and thermal Energies -919.203272 Eh
Sum of electronic and thermal Enthalpies -919.202328 Eh
Sum of electronic and thermal Free Energies -919.282551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4327 -0.0847 1.3399 6.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8827 -155.8734 -174.3383 -9.1623 10.6479 -1.7144

Report data Creative Commons License
This HTML file Creative Commons License