GENERAL INFO

Title: 000006761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1910.67682560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7034 -1.5269 2.9550 4.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9496 -168.1903 -172.4052 -11.4110 13.4980 1.4827

JOB |

Energies

Energy Value Units
SCF Done: -1910.67674633 Eh
Zero-point correction 0.411188 Eh
Thermal correction to Energy 0.436245 Eh
Thermal correction to Enthalpy 0.437189 Eh
Thermal correction to Gibbs Free Energy 0.352263 Eh
Sum of electronic and zero-point Energies -1910.265558 Eh
Sum of electronic and thermal Energies -1910.240501 Eh
Sum of electronic and thermal Enthalpies -1910.239557 Eh
Sum of electronic and thermal Free Energies -1910.324483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6862 -1.1416 -3.1462 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9497 -167.8225 -172.9392 9.0802 15.4857 -0.9840

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