GENERAL INFO

Title: 000086065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53837
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: -1132.55859321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9033 -1.0209 0.1955 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7817 -117.3472 -104.4097 -7.5266 1.0184 2.9042

JOB |

Energies

Energy Value Units
SCF Done: -1132.55863929 Eh
Zero-point correction 0.165961 Eh
Thermal correction to Energy 0.181953 Eh
Thermal correction to Enthalpy 0.182898 Eh
Thermal correction to Gibbs Free Energy 0.119011 Eh
Sum of electronic and zero-point Energies -1132.392678 Eh
Sum of electronic and thermal Energies -1132.376686 Eh
Sum of electronic and thermal Enthalpies -1132.375742 Eh
Sum of electronic and thermal Free Energies -1132.439629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8242 -1.1108 0.3764 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4918 -118.0733 -105.0452 -6.5773 2.0420 4.2790

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