GENERAL INFO

Title: 000044119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 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: -1740.01666507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 -1.9824 -1.2566 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6163 -143.1683 -135.7887 1.6492 1.8253 -5.5040

JOB |

Energies

Energy Value Units
SCF Done: -1740.01664394 Eh
Zero-point correction 0.350488 Eh
Thermal correction to Energy 0.373406 Eh
Thermal correction to Enthalpy 0.374350 Eh
Thermal correction to Gibbs Free Energy 0.295341 Eh
Sum of electronic and zero-point Energies -1739.666156 Eh
Sum of electronic and thermal Energies -1739.643238 Eh
Sum of electronic and thermal Enthalpies -1739.642294 Eh
Sum of electronic and thermal Free Energies -1739.721303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3260 -2.7981 0.6783 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6224 -156.0713 -135.1926 -15.3535 -6.0880 0.8876

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