GENERAL INFO

Title: 000082341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1986.87632938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3649 2.2710 -1.1535 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5181 -182.9237 -181.0947 9.2912 -14.0769 6.6122

JOB |

Energies

Energy Value Units
SCF Done: -1986.87620479 Eh
Zero-point correction 0.434808 Eh
Thermal correction to Energy 0.461954 Eh
Thermal correction to Enthalpy 0.462898 Eh
Thermal correction to Gibbs Free Energy 0.373810 Eh
Sum of electronic and zero-point Energies -1986.441397 Eh
Sum of electronic and thermal Energies -1986.414251 Eh
Sum of electronic and thermal Enthalpies -1986.413307 Eh
Sum of electronic and thermal Free Energies -1986.502394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3625 -2.3650 0.9545 5.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0390 -184.7515 -179.8950 -10.7916 12.7594 6.2515

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