GENERAL INFO

Title: 000288054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2INO2S
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: -2034.85147293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9650 5.7118 -0.6340 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1561 -160.8962 -148.4356 19.2958 8.8411 -4.3034

JOB |

Energies

Energy Value Units
SCF Done: -2034.85143736 Eh
Zero-point correction 0.197547 Eh
Thermal correction to Energy 0.218464 Eh
Thermal correction to Enthalpy 0.219409 Eh
Thermal correction to Gibbs Free Energy 0.142141 Eh
Sum of electronic and zero-point Energies -2034.653890 Eh
Sum of electronic and thermal Energies -2034.632973 Eh
Sum of electronic and thermal Enthalpies -2034.632029 Eh
Sum of electronic and thermal Free Energies -2034.709296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1684 5.8146 -0.3480 5.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9097 -153.2435 -150.8917 26.6560 10.5982 -5.1884

Report data Creative Commons License
This HTML file Creative Commons License