GENERAL INFO

Title: 000146351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 I 2 O 7 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: -1485.41451508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3168 2.8505 1.5000 11.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9461 -173.4072 -175.4736 30.0611 15.0212 -2.4064

JOB |

Energies

Energy Value Units
SCF Done: -1485.41447774 Eh
Zero-point correction 0.213182 Eh
Thermal correction to Energy 0.238701 Eh
Thermal correction to Enthalpy 0.239646 Eh
Thermal correction to Gibbs Free Energy 0.148146 Eh
Sum of electronic and zero-point Energies -1485.201295 Eh
Sum of electronic and thermal Energies -1485.175776 Eh
Sum of electronic and thermal Enthalpies -1485.174832 Eh
Sum of electronic and thermal Free Energies -1485.266332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6598 0.0630 -1.5756 11.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3881 -160.8845 -177.0402 -21.1522 -20.9438 1.4295

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