GENERAL INFO

Title: 000178150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 F 1 N 4 O 5 S 1
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: -2479.72133545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4238 2.5957 -2.6086 10.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4502 -244.6746 -214.0698 3.2230 -8.6540 7.7484

JOB |

Energies

Energy Value Units
SCF Done: -2479.72120725 Eh
Zero-point correction 0.448109 Eh
Thermal correction to Energy 0.483259 Eh
Thermal correction to Enthalpy 0.484204 Eh
Thermal correction to Gibbs Free Energy 0.377015 Eh
Sum of electronic and zero-point Energies -2479.273099 Eh
Sum of electronic and thermal Energies -2479.237948 Eh
Sum of electronic and thermal Enthalpies -2479.237004 Eh
Sum of electronic and thermal Free Energies -2479.344193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3544 -3.8426 -0.2917 10.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6127 -245.9676 -211.8436 3.4494 7.9284 6.1788

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