GENERAL INFO

Title: 000147105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -956.853309575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3675 3.2525 0.8211 5.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3066 -143.4357 -134.1546 25.5358 0.6437 -4.2997

JOB |

Energies

Energy Value Units
SCF Done: -956.853248879 Eh
Zero-point correction 0.224169 Eh
Thermal correction to Energy 0.243498 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.170393 Eh
Sum of electronic and zero-point Energies -956.629079 Eh
Sum of electronic and thermal Energies -956.609751 Eh
Sum of electronic and thermal Enthalpies -956.608807 Eh
Sum of electronic and thermal Free Energies -956.682856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6413 1.7408 -2.4000 5.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3923 -144.2106 -135.7610 18.4513 -21.7249 7.8625

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