GENERAL INFO

Title: 000041103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 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: -1946.49200270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5746 3.9424 1.9290 5.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8379 -159.4333 -180.9565 8.2000 1.0260 5.5032

JOB |

Energies

Energy Value Units
SCF Done: -1946.49195725 Eh
Zero-point correction 0.382886 Eh
Thermal correction to Energy 0.409516 Eh
Thermal correction to Enthalpy 0.410460 Eh
Thermal correction to Gibbs Free Energy 0.323470 Eh
Sum of electronic and zero-point Energies -1946.109071 Eh
Sum of electronic and thermal Energies -1946.082441 Eh
Sum of electronic and thermal Enthalpies -1946.081497 Eh
Sum of electronic and thermal Free Energies -1946.168487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4373 3.5927 2.7058 5.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2991 -161.5196 -179.4013 7.4936 1.6447 8.0256

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