GENERAL INFO

Title: 000035049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 I 1 N 5
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: -440.699589773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7076 -0.0011 -0.6239 3.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4691 -59.0085 -73.3211 0.0039 4.8569 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -440.699602237 Eh
Zero-point correction 0.115144 Eh
Thermal correction to Energy 0.124680 Eh
Thermal correction to Enthalpy 0.125624 Eh
Thermal correction to Gibbs Free Energy 0.077791 Eh
Sum of electronic and zero-point Energies -440.584458 Eh
Sum of electronic and thermal Energies -440.574922 Eh
Sum of electronic and thermal Enthalpies -440.573978 Eh
Sum of electronic and thermal Free Energies -440.621811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7594 0.0001 0.0108 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4762 -59.0084 -71.7039 -0.0006 -4.3068 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License