GENERAL INFO

Title: 000281110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O3S
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: -2285.40888765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 6.7749 -2.4142 7.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1159 -219.1435 -202.3692 2.8631 -1.0190 8.8155

JOB |

Energies

Energy Value Units
SCF Done: -2285.40879231 Eh
Zero-point correction 0.403140 Eh
Thermal correction to Energy 0.435382 Eh
Thermal correction to Enthalpy 0.436327 Eh
Thermal correction to Gibbs Free Energy 0.336270 Eh
Sum of electronic and zero-point Energies -2285.005652 Eh
Sum of electronic and thermal Energies -2284.973410 Eh
Sum of electronic and thermal Enthalpies -2284.972466 Eh
Sum of electronic and thermal Free Energies -2285.072523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 6.9622 -2.4912 7.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4393 -218.3251 -201.3520 -3.7193 1.5416 7.2190

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