GENERAL INFO

Title: 000005905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 2 O 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: -845.596655149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6603 -0.3205 3.9330 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0351 -106.6738 -114.0915 -3.8918 13.7138 -2.8180

JOB |

Energies

Energy Value Units
SCF Done: -845.596726027 Eh
Zero-point correction 0.204115 Eh
Thermal correction to Energy 0.220578 Eh
Thermal correction to Enthalpy 0.221522 Eh
Thermal correction to Gibbs Free Energy 0.158179 Eh
Sum of electronic and zero-point Energies -845.392611 Eh
Sum of electronic and thermal Energies -845.376148 Eh
Sum of electronic and thermal Enthalpies -845.375204 Eh
Sum of electronic and thermal Free Energies -845.438547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0015 -2.7131 3.9032 6.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6436 -114.6246 -113.3365 8.6844 13.9580 -8.8043

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