GENERAL INFO

Title: 000274727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClFN7O4S
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: -2455.08996039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8524 -0.4697 11.5075 15.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.5141 -215.6592 -258.3560 -22.4148 59.9438 19.3207

JOB |

Energies

Energy Value Units
SCF Done: -2455.08981079 Eh
Zero-point correction 0.452115 Eh
Thermal correction to Energy 0.486215 Eh
Thermal correction to Enthalpy 0.487159 Eh
Thermal correction to Gibbs Free Energy 0.383606 Eh
Sum of electronic and zero-point Energies -2454.637696 Eh
Sum of electronic and thermal Energies -2454.603596 Eh
Sum of electronic and thermal Enthalpies -2454.602651 Eh
Sum of electronic and thermal Free Energies -2454.706204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0386 7.4903 1.8995 15.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.0750 -211.3766 -220.5121 16.3404 -7.5889 -2.8531

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