GENERAL INFO

Title: 000286484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178401
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: -2034.85518322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2374 6.7406 -1.5033 7.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1510 -160.8550 -151.6337 -11.6995 -0.8927 4.8768

JOB |

Energies

Energy Value Units
SCF Done: -2034.85519510 Eh
Zero-point correction 0.197488 Eh
Thermal correction to Energy 0.217526 Eh
Thermal correction to Enthalpy 0.218470 Eh
Thermal correction to Gibbs Free Energy 0.144194 Eh
Sum of electronic and zero-point Energies -2034.657707 Eh
Sum of electronic and thermal Energies -2034.637669 Eh
Sum of electronic and thermal Enthalpies -2034.636725 Eh
Sum of electronic and thermal Free Energies -2034.711001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1640 7.0338 1.7878 7.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6712 -152.8185 -152.4333 21.9499 3.5273 -6.1582

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