GENERAL INFO

Title: 000159359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 I 1 N 3 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: -900.875083262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7870 -5.4106 -2.8788 6.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1014 -121.0417 -122.0501 -0.1244 6.2180 10.3664

JOB |

Energies

Energy Value Units
SCF Done: -900.875020985 Eh
Zero-point correction 0.220317 Eh
Thermal correction to Energy 0.237762 Eh
Thermal correction to Enthalpy 0.238707 Eh
Thermal correction to Gibbs Free Energy 0.173008 Eh
Sum of electronic and zero-point Energies -900.654704 Eh
Sum of electronic and thermal Energies -900.637259 Eh
Sum of electronic and thermal Enthalpies -900.636314 Eh
Sum of electronic and thermal Free Energies -900.702013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9144 -3.0010 3.4875 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0164 -122.4597 -119.4767 -12.0566 4.1034 -10.5889

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