GENERAL INFO

Title: 000286412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192415
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: -2458.63777417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 -1.0636 -5.4991 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2199 -223.6524 -222.8864 4.2411 18.4137 -4.6363

JOB |

Energies

Energy Value Units
SCF Done: -2458.63776979 Eh
Zero-point correction 0.434184 Eh
Thermal correction to Energy 0.469518 Eh
Thermal correction to Enthalpy 0.470463 Eh
Thermal correction to Gibbs Free Energy 0.362133 Eh
Sum of electronic and zero-point Energies -2458.203586 Eh
Sum of electronic and thermal Energies -2458.168251 Eh
Sum of electronic and thermal Enthalpies -2458.167307 Eh
Sum of electronic and thermal Free Energies -2458.275637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8258 -5.5079 1.1000 5.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9362 -220.2127 -223.7853 18.4480 -4.3482 4.5876

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