GENERAL INFO

Title: 000108294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 I 1 N 4 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: -1225.79069394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 0.3242 5.1877 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2057 -141.9129 -143.5671 0.3881 9.9171 -0.9673

JOB |

Energies

Energy Value Units
SCF Done: -1225.79069593 Eh
Zero-point correction 0.276757 Eh
Thermal correction to Energy 0.299249 Eh
Thermal correction to Enthalpy 0.300193 Eh
Thermal correction to Gibbs Free Energy 0.218594 Eh
Sum of electronic and zero-point Energies -1225.513939 Eh
Sum of electronic and thermal Energies -1225.491447 Eh
Sum of electronic and thermal Enthalpies -1225.490503 Eh
Sum of electronic and thermal Free Energies -1225.572102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 -0.5827 5.1415 5.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9426 -141.5570 -142.3283 -0.2145 0.9257 -0.9932

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