GENERAL INFO

Title: 000276178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClFN7O3S
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: -2340.70813303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1066 -6.9554 2.9186 11.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3683 -209.5915 -200.2138 24.7575 -35.8981 -2.7629

JOB |

Energies

Energy Value Units
SCF Done: -2340.70805161 Eh
Zero-point correction 0.419551 Eh
Thermal correction to Energy 0.453419 Eh
Thermal correction to Enthalpy 0.454363 Eh
Thermal correction to Gibbs Free Energy 0.349437 Eh
Sum of electronic and zero-point Energies -2340.288501 Eh
Sum of electronic and thermal Energies -2340.254632 Eh
Sum of electronic and thermal Enthalpies -2340.253688 Eh
Sum of electronic and thermal Free Energies -2340.358615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4649 6.9759 1.5174 11.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4054 -205.5378 -200.1529 24.8814 29.1412 5.8799

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