GENERAL INFO

Title: 000286408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178576
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: -2458.64106406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 0.8853 -4.6692 5.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2721 -222.2774 -217.2129 -7.0875 1.3144 10.4300

JOB |

Energies

Energy Value Units
SCF Done: -2458.64103975 Eh
Zero-point correction 0.433905 Eh
Thermal correction to Energy 0.469447 Eh
Thermal correction to Enthalpy 0.470391 Eh
Thermal correction to Gibbs Free Energy 0.357713 Eh
Sum of electronic and zero-point Energies -2458.207134 Eh
Sum of electronic and thermal Energies -2458.171592 Eh
Sum of electronic and thermal Enthalpies -2458.170648 Eh
Sum of electronic and thermal Free Energies -2458.283327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9432 0.0592 -4.8420 5.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7628 -218.0899 -219.3938 -4.4359 -3.6262 -10.6882

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