GENERAL INFO

Title: 000133185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 1 N 4 O 3
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: -843.904404427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 -0.7157 -0.6296 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7569 -119.7526 -123.3599 9.8921 5.7103 -0.6563

JOB |

Energies

Energy Value Units
SCF Done: -843.904464845 Eh
Zero-point correction 0.232680 Eh
Thermal correction to Energy 0.251991 Eh
Thermal correction to Enthalpy 0.252935 Eh
Thermal correction to Gibbs Free Energy 0.180619 Eh
Sum of electronic and zero-point Energies -843.671785 Eh
Sum of electronic and thermal Energies -843.652474 Eh
Sum of electronic and thermal Enthalpies -843.651530 Eh
Sum of electronic and thermal Free Energies -843.723846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3294 -0.6321 0.6829 0.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1173 -122.1637 -123.5150 -7.2875 5.9633 1.4774

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