GENERAL INFO

Title: 000143560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -141.186948089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 -0.0006 0.0000 0.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3003 -32.5708 -30.5004 1.0279 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -141.186832373 Eh
Zero-point correction 0.005269 Eh
Thermal correction to Energy 0.008854 Eh
Thermal correction to Enthalpy 0.009798 Eh
Thermal correction to Gibbs Free Energy -0.022278 Eh
Sum of electronic and zero-point Energies -141.181563 Eh
Sum of electronic and thermal Energies -141.177979 Eh
Sum of electronic and thermal Enthalpies -141.177034 Eh
Sum of electronic and thermal Free Energies -141.209110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 -0.9669 0.0000 0.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7451 -28.7776 -30.5007 -0.8186 0.0000 0.0000

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