GENERAL INFO

Title: 000189177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 I 2 N 2 O 3 S 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: -984.860072533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9362 0.0175 -0.2946 12.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7190 -104.4264 -124.1121 -0.0465 -0.0459 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -984.860071444 Eh
Zero-point correction 0.072876 Eh
Thermal correction to Energy 0.087819 Eh
Thermal correction to Enthalpy 0.088763 Eh
Thermal correction to Gibbs Free Energy 0.025983 Eh
Sum of electronic and zero-point Energies -984.787195 Eh
Sum of electronic and thermal Energies -984.772253 Eh
Sum of electronic and thermal Enthalpies -984.771308 Eh
Sum of electronic and thermal Free Energies -984.834088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -12.9346 -0.3577 12.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4263 -156.8828 -124.1109 0.0116 -0.0002 -0.2675

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