GENERAL INFO

Title: 000298965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2N5O2S
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: -2245.15838906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7987 -0.4419 -4.5434 4.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9130 -148.9308 -160.7685 -13.5964 17.3322 -1.1618

JOB |

Energies

Energy Value Units
SCF Done: -2245.15837280 Eh
Zero-point correction 0.273350 Eh
Thermal correction to Energy 0.297100 Eh
Thermal correction to Enthalpy 0.298044 Eh
Thermal correction to Gibbs Free Energy 0.216746 Eh
Sum of electronic and zero-point Energies -2244.885023 Eh
Sum of electronic and thermal Energies -2244.861273 Eh
Sum of electronic and thermal Enthalpies -2244.860329 Eh
Sum of electronic and thermal Free Energies -2244.941626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -1.8811 4.1526 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3668 -152.6898 -161.7562 11.1282 24.0115 0.9144

Report data Creative Commons License
This HTML file Creative Commons License