GENERAL INFO

Title: 000097115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 I 1 N 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: -315.239996474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4316 0.8454 -0.0002 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6310 -61.1676 -64.5569 -6.2457 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -315.239959383 Eh
Zero-point correction 0.113944 Eh
Thermal correction to Energy 0.121977 Eh
Thermal correction to Enthalpy 0.122921 Eh
Thermal correction to Gibbs Free Energy 0.079412 Eh
Sum of electronic and zero-point Energies -315.126016 Eh
Sum of electronic and thermal Energies -315.117983 Eh
Sum of electronic and thermal Enthalpies -315.117039 Eh
Sum of electronic and thermal Free Energies -315.160547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -2.4676 -0.0002 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9968 -54.2221 -64.5570 8.8020 0.0008 0.0004

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