GENERAL INFO

Title: 000286410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23ClFN5O4S
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: -2458.64011708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3804 0.1454 5.9466 6.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3498 -226.5689 -219.3764 -1.5428 -16.6033 4.8652

JOB |

Energies

Energy Value Units
SCF Done: -2458.64009372 Eh
Zero-point correction 0.433964 Eh
Thermal correction to Energy 0.468522 Eh
Thermal correction to Enthalpy 0.469467 Eh
Thermal correction to Gibbs Free Energy 0.361707 Eh
Sum of electronic and zero-point Energies -2458.206129 Eh
Sum of electronic and thermal Energies -2458.171571 Eh
Sum of electronic and thermal Enthalpies -2458.170627 Eh
Sum of electronic and thermal Free Energies -2458.278386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1930 -2.1970 -5.6053 6.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9511 -222.2846 -222.1203 7.3637 15.3668 6.6982

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