GENERAL INFO

Title: 000160203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 2 F 1 N 5 O 2 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: -2654.78062640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3440 -4.0220 -0.5306 5.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.6555 -208.3946 -207.9974 2.5959 -5.3759 -0.1137

JOB |

Energies

Energy Value Units
SCF Done: -2654.78058091 Eh
Zero-point correction 0.423220 Eh
Thermal correction to Energy 0.456577 Eh
Thermal correction to Enthalpy 0.457521 Eh
Thermal correction to Gibbs Free Energy 0.351026 Eh
Sum of electronic and zero-point Energies -2654.357361 Eh
Sum of electronic and thermal Energies -2654.324004 Eh
Sum of electronic and thermal Enthalpies -2654.323059 Eh
Sum of electronic and thermal Free Energies -2654.429555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3668 -3.7946 1.3635 5.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.5515 -206.7689 -208.0446 0.0120 -4.7442 0.0010

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