GENERAL INFO

Title: 000197801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120657
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: -1093.20243869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8550 1.8434 4.4230 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4982 -115.2034 -139.2743 -7.2721 6.1494 1.6620

JOB |

Energies

Energy Value Units
SCF Done: -1093.20245181 Eh
Zero-point correction 0.227079 Eh
Thermal correction to Energy 0.245979 Eh
Thermal correction to Enthalpy 0.246923 Eh
Thermal correction to Gibbs Free Energy 0.175807 Eh
Sum of electronic and zero-point Energies -1092.975372 Eh
Sum of electronic and thermal Energies -1092.956473 Eh
Sum of electronic and thermal Enthalpies -1092.955529 Eh
Sum of electronic and thermal Free Energies -1093.026645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 2.4608 -4.4349 5.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9649 -105.2004 -138.9863 5.9042 8.9776 -1.1955

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