GENERAL INFO

Title: 000202425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -411.245585725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1918 -4.9168 -0.9849 5.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1756 -70.4968 -76.9685 -7.4070 -2.9348 -1.0209

JOB |

Energies

Energy Value Units
SCF Done: -411.245551761 Eh
Zero-point correction 0.114805 Eh
Thermal correction to Energy 0.124034 Eh
Thermal correction to Enthalpy 0.124978 Eh
Thermal correction to Gibbs Free Energy 0.077996 Eh
Sum of electronic and zero-point Energies -411.130747 Eh
Sum of electronic and thermal Energies -411.121518 Eh
Sum of electronic and thermal Enthalpies -411.120574 Eh
Sum of electronic and thermal Free Energies -411.167556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6518 4.2878 1.0716 5.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2419 -72.3380 -76.6474 10.4289 4.7725 -1.4924

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