GENERAL INFO

Title: 000199398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 N 3 O 2 P 1
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: -1093.20932907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 -3.2148 -3.2379 4.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6621 -113.0533 -140.7300 5.4289 -3.4958 -1.5843

JOB |

Energies

Energy Value Units
SCF Done: -1093.20927994 Eh
Zero-point correction 0.227439 Eh
Thermal correction to Energy 0.246172 Eh
Thermal correction to Enthalpy 0.247117 Eh
Thermal correction to Gibbs Free Energy 0.176686 Eh
Sum of electronic and zero-point Energies -1092.981841 Eh
Sum of electronic and thermal Energies -1092.963108 Eh
Sum of electronic and thermal Enthalpies -1092.962163 Eh
Sum of electronic and thermal Free Energies -1093.032594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7460 3.0203 -3.1701 4.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7995 -109.7313 -140.1265 1.0679 8.0809 2.8644

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