GENERAL INFO

Title: 000086064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 I 1 N 3 O 3
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: -1132.55057236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5936 -3.2215 0.6253 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7712 -102.6259 -107.6463 10.5474 3.8154 1.0411

JOB |

Energies

Energy Value Units
SCF Done: -1132.55052079 Eh
Zero-point correction 0.165263 Eh
Thermal correction to Energy 0.181543 Eh
Thermal correction to Enthalpy 0.182488 Eh
Thermal correction to Gibbs Free Energy 0.116950 Eh
Sum of electronic and zero-point Energies -1132.385258 Eh
Sum of electronic and thermal Energies -1132.368977 Eh
Sum of electronic and thermal Enthalpies -1132.368033 Eh
Sum of electronic and thermal Free Energies -1132.433570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8900 2.4507 -0.8782 7.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4124 -101.1345 -107.9049 -19.4507 -2.0758 0.0724

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