GENERAL INFO

Title: 000248193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2I2N2O2
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: -435.889899878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4638 -0.0004 2.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6462 -63.6905 -86.7808 -0.0004 0.0028 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -435.889899879 Eh
Zero-point correction 0.061871 Eh
Thermal correction to Energy 0.071905 Eh
Thermal correction to Enthalpy 0.072849 Eh
Thermal correction to Gibbs Free Energy 0.022905 Eh
Sum of electronic and zero-point Energies -435.828029 Eh
Sum of electronic and thermal Energies -435.817995 Eh
Sum of electronic and thermal Enthalpies -435.817051 Eh
Sum of electronic and thermal Free Energies -435.866995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4638 0.0004 2.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6462 -57.1732 -86.7808 0.0000 0.0029 0.0010

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