GENERAL INFO

Title: 000121801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 I 1 N 3 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: -482.514312025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0082 2.7562 0.5420 4.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1401 -74.7236 -79.2323 -3.0988 0.1001 -2.5989

JOB |

Energies

Energy Value Units
SCF Done: -482.514348776 Eh
Zero-point correction 0.118612 Eh
Thermal correction to Energy 0.129468 Eh
Thermal correction to Enthalpy 0.130412 Eh
Thermal correction to Gibbs Free Energy 0.079244 Eh
Sum of electronic and zero-point Energies -482.395737 Eh
Sum of electronic and thermal Energies -482.384881 Eh
Sum of electronic and thermal Enthalpies -482.383936 Eh
Sum of electronic and thermal Free Energies -482.435105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6856 1.7052 0.6685 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5688 -76.1338 -79.6823 -8.4595 -0.0994 -2.2710

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