GENERAL INFO

Title: 000280101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O3S
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: -1847.33783105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6400 -0.1695 -5.7452 8.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8812 -169.2649 -156.9388 -7.2030 -16.6469 15.7398

JOB |

Energies

Energy Value Units
SCF Done: -1847.33776099 Eh
Zero-point correction 0.262466 Eh
Thermal correction to Energy 0.283605 Eh
Thermal correction to Enthalpy 0.284550 Eh
Thermal correction to Gibbs Free Energy 0.209954 Eh
Sum of electronic and zero-point Energies -1847.075295 Eh
Sum of electronic and thermal Energies -1847.054156 Eh
Sum of electronic and thermal Enthalpies -1847.053211 Eh
Sum of electronic and thermal Free Energies -1847.127807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8178 0.8018 5.5088 8.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1878 -171.3045 -156.7730 1.9382 -19.2647 -13.2534

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