GENERAL INFO

Title: 000035050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 I 1 N 5
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: -597.692896641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 3.8592 -0.7966 3.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8743 -101.5361 -98.3522 0.0338 0.0177 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -597.692888715 Eh
Zero-point correction 0.225464 Eh
Thermal correction to Energy 0.241266 Eh
Thermal correction to Enthalpy 0.242211 Eh
Thermal correction to Gibbs Free Energy 0.176514 Eh
Sum of electronic and zero-point Energies -597.467425 Eh
Sum of electronic and thermal Energies -597.451622 Eh
Sum of electronic and thermal Enthalpies -597.450678 Eh
Sum of electronic and thermal Free Energies -597.516374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9378 0.0317 0.1470 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4150 -78.8768 -96.8147 0.1302 3.3971 -0.0037

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