GENERAL INFO

Title: 000274725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClFN7O4S
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: -2415.83238202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4707 5.1415 1.9210 11.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.4739 -212.6600 -213.7783 0.4890 -16.5428 -5.2735

JOB |

Energies

Energy Value Units
SCF Done: -2415.83229287 Eh
Zero-point correction 0.424070 Eh
Thermal correction to Energy 0.457848 Eh
Thermal correction to Enthalpy 0.458793 Eh
Thermal correction to Gibbs Free Energy 0.353576 Eh
Sum of electronic and zero-point Energies -2415.408223 Eh
Sum of electronic and thermal Energies -2415.374445 Eh
Sum of electronic and thermal Enthalpies -2415.373500 Eh
Sum of electronic and thermal Free Energies -2415.478717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3169 5.6937 0.9522 11.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8916 -215.1561 -211.5100 -4.6117 -10.2170 -5.5902

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