GENERAL INFO

Title: 000035051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 I 2 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: -451.517230439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3692 0.1905 -0.0010 4.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2144 -77.6452 -94.8105 -1.5500 0.0021 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -451.517217109 Eh
Zero-point correction 0.104669 Eh
Thermal correction to Energy 0.115867 Eh
Thermal correction to Enthalpy 0.116812 Eh
Thermal correction to Gibbs Free Energy 0.063245 Eh
Sum of electronic and zero-point Energies -451.412548 Eh
Sum of electronic and thermal Energies -451.401350 Eh
Sum of electronic and thermal Enthalpies -451.400406 Eh
Sum of electronic and thermal Free Energies -451.453972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3729 0.0009 0.0652 4.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1563 -94.8104 -77.5664 0.0003 -1.1743 0.0156

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