GENERAL INFO

Title: 000068870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 O 4 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: -2081.84160019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7597 -3.5553 2.4113 5.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9697 -182.5033 -180.9573 3.9311 -19.0530 2.5514

JOB |

Energies

Energy Value Units
SCF Done: -2081.84164966 Eh
Zero-point correction 0.422286 Eh
Thermal correction to Energy 0.452402 Eh
Thermal correction to Enthalpy 0.453346 Eh
Thermal correction to Gibbs Free Energy 0.356278 Eh
Sum of electronic and zero-point Energies -2081.419363 Eh
Sum of electronic and thermal Energies -2081.389247 Eh
Sum of electronic and thermal Enthalpies -2081.388303 Eh
Sum of electronic and thermal Free Energies -2081.485372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9184 -4.0254 -2.8055 5.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3595 -181.5447 -180.9892 -6.7339 -18.1097 -5.8496

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