GENERAL INFO

Title: 000083924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 1 N 3 O 3 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: -2024.14300685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1022 -4.4789 -1.6489 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5578 -183.9330 -176.2300 6.5205 22.9047 9.5672

JOB |

Energies

Energy Value Units
SCF Done: -2024.14293805 Eh
Zero-point correction 0.434285 Eh
Thermal correction to Energy 0.462027 Eh
Thermal correction to Enthalpy 0.462971 Eh
Thermal correction to Gibbs Free Energy 0.370738 Eh
Sum of electronic and zero-point Energies -2023.708653 Eh
Sum of electronic and thermal Energies -2023.680911 Eh
Sum of electronic and thermal Enthalpies -2023.679967 Eh
Sum of electronic and thermal Free Energies -2023.772200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 3.5715 -3.1036 4.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4159 -187.8130 -172.8697 -0.0656 -26.9164 -4.6114

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