GENERAL INFO

Title: 000128366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 I 1 N 1 O 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: -337.527657077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9695 -1.3966 1.2171 2.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3155 -66.7983 -67.9832 1.3497 -1.9616 3.0687

JOB |

Energies

Energy Value Units
SCF Done: -337.527615218 Eh
Zero-point correction 0.146064 Eh
Thermal correction to Energy 0.156288 Eh
Thermal correction to Enthalpy 0.157233 Eh
Thermal correction to Gibbs Free Energy 0.107284 Eh
Sum of electronic and zero-point Energies -337.381551 Eh
Sum of electronic and thermal Energies -337.371327 Eh
Sum of electronic and thermal Enthalpies -337.370383 Eh
Sum of electronic and thermal Free Energies -337.420331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 -2.5602 0.2091 2.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5933 -68.2769 -64.2530 -8.6070 0.5728 1.1179

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