GENERAL INFO

Title: 000275290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11I2NO2S
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: -974.703620592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0657 2.9840 0.6399 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6960 -143.0168 -124.9209 -8.1842 9.1657 -4.6743

JOB |

Energies

Energy Value Units
SCF Done: -974.703582001 Eh
Zero-point correction 0.184917 Eh
Thermal correction to Energy 0.201825 Eh
Thermal correction to Enthalpy 0.202769 Eh
Thermal correction to Gibbs Free Energy 0.133431 Eh
Sum of electronic and zero-point Energies -974.518665 Eh
Sum of electronic and thermal Energies -974.501757 Eh
Sum of electronic and thermal Enthalpies -974.500813 Eh
Sum of electronic and thermal Free Energies -974.570151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0093 2.6139 1.6486 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8981 -145.8285 -120.2234 2.2263 15.1639 -9.1944

Report data Creative Commons License
This HTML file Creative Commons License