GENERAL INFO

Title: 000276429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O4S
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: -2360.53759730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3095 1.9561 -7.4912 9.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7238 -210.3724 -231.3741 39.1967 -34.4400 19.3558

JOB |

Energies

Energy Value Units
SCF Done: -2360.53765391 Eh
Zero-point correction 0.406444 Eh
Thermal correction to Energy 0.439981 Eh
Thermal correction to Enthalpy 0.440925 Eh
Thermal correction to Gibbs Free Energy 0.335749 Eh
Sum of electronic and zero-point Energies -2360.131210 Eh
Sum of electronic and thermal Energies -2360.097673 Eh
Sum of electronic and thermal Enthalpies -2360.096729 Eh
Sum of electronic and thermal Free Energies -2360.201905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0153 5.4944 2.9574 9.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3663 -211.8753 -198.4900 15.1504 33.4149 -7.2903

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