GENERAL INFO

Title: 000076558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 3 O 1 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: -1911.80552888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 0.4022 -1.5374 1.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6806 -167.7740 -166.1235 -3.8031 -2.3159 1.7432

JOB |

Energies

Energy Value Units
SCF Done: -1911.80545753 Eh
Zero-point correction 0.432122 Eh
Thermal correction to Energy 0.457968 Eh
Thermal correction to Enthalpy 0.458912 Eh
Thermal correction to Gibbs Free Energy 0.371820 Eh
Sum of electronic and zero-point Energies -1911.373335 Eh
Sum of electronic and thermal Energies -1911.347489 Eh
Sum of electronic and thermal Enthalpies -1911.346545 Eh
Sum of electronic and thermal Free Energies -1911.433638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1578 -0.3207 -1.5493 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2831 -167.6614 -166.6274 -4.0860 2.7241 -1.6127

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