GENERAL INFO

Title: 000201347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 1 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: -1953.82334969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2202 -5.9885 2.1244 6.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2545 -182.9941 -178.7745 16.2815 -9.3039 12.7370

JOB |

Energies

Energy Value Units
SCF Done: -1953.82337634 Eh
Zero-point correction 0.445743 Eh
Thermal correction to Energy 0.475933 Eh
Thermal correction to Enthalpy 0.476877 Eh
Thermal correction to Gibbs Free Energy 0.379731 Eh
Sum of electronic and zero-point Energies -1953.377633 Eh
Sum of electronic and thermal Energies -1953.347443 Eh
Sum of electronic and thermal Enthalpies -1953.346499 Eh
Sum of electronic and thermal Free Energies -1953.443645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 -6.3863 0.4801 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1109 -186.2455 -173.5779 20.3621 -3.9717 10.8295

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