GENERAL INFO

Title: 000276427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191862
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: -2360.53966978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8005 4.2524 7.3432 10.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7545 -219.3251 -215.3108 -23.7214 -16.9567 -8.9134

JOB |

Energies

Energy Value Units
SCF Done: -2360.53971224 Eh
Zero-point correction 0.406664 Eh
Thermal correction to Energy 0.440147 Eh
Thermal correction to Enthalpy 0.441091 Eh
Thermal correction to Gibbs Free Energy 0.337287 Eh
Sum of electronic and zero-point Energies -2360.133049 Eh
Sum of electronic and thermal Energies -2360.099565 Eh
Sum of electronic and thermal Enthalpies -2360.098621 Eh
Sum of electronic and thermal Free Energies -2360.202425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7869 7.7003 0.5208 10.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.0801 -215.2363 -208.9216 20.2862 8.9829 -0.5821

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