GENERAL INFO

Title: 000199093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 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: -1702.91467533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 -2.9077 0.9746 3.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1671 -151.9584 -146.3753 -2.6259 3.3286 -8.4631

JOB |

Energies

Energy Value Units
SCF Done: -1702.91468353 Eh
Zero-point correction 0.356156 Eh
Thermal correction to Energy 0.376837 Eh
Thermal correction to Enthalpy 0.377781 Eh
Thermal correction to Gibbs Free Energy 0.305614 Eh
Sum of electronic and zero-point Energies -1702.558528 Eh
Sum of electronic and thermal Energies -1702.537847 Eh
Sum of electronic and thermal Enthalpies -1702.536903 Eh
Sum of electronic and thermal Free Energies -1702.609070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1926 -2.7986 -1.2401 3.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9665 -152.7536 -144.7993 1.8715 3.7890 7.9614

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