GENERAL INFO

Title: 000034317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1985.77241734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 3.0635 -1.1763 3.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0756 -182.7536 -181.7794 19.4017 -11.6449 9.7885

JOB |

Energies

Energy Value Units
SCF Done: -1985.77245805 Eh
Zero-point correction 0.413125 Eh
Thermal correction to Energy 0.438767 Eh
Thermal correction to Enthalpy 0.439712 Eh
Thermal correction to Gibbs Free Energy 0.355635 Eh
Sum of electronic and zero-point Energies -1985.359333 Eh
Sum of electronic and thermal Energies -1985.333691 Eh
Sum of electronic and thermal Enthalpies -1985.332746 Eh
Sum of electronic and thermal Free Energies -1985.416823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 3.0262 0.6047 3.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0259 -179.7038 -173.1641 24.6341 -0.6455 4.8433

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