GENERAL INFO

Title: 000001958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 I 1 N 5 O 2
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: -862.129755637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4894 -1.5374 2.0997 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3780 -130.4118 -126.3656 8.8324 4.4957 0.7573

JOB |

Energies

Energy Value Units
SCF Done: -862.129776407 Eh
Zero-point correction 0.254294 Eh
Thermal correction to Energy 0.271922 Eh
Thermal correction to Enthalpy 0.272867 Eh
Thermal correction to Gibbs Free Energy 0.207022 Eh
Sum of electronic and zero-point Energies -861.875482 Eh
Sum of electronic and thermal Energies -861.857854 Eh
Sum of electronic and thermal Enthalpies -861.856910 Eh
Sum of electronic and thermal Free Energies -861.922755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2618 -1.2678 -0.8563 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4637 -131.4052 -128.1969 6.0535 7.5295 4.7862

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