GENERAL INFO

Title: 000199021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1821.85058873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6858 -2.1591 -0.5165 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1913 -169.1016 -172.8668 1.2706 -0.2241 6.5088

JOB |

Energies

Energy Value Units
SCF Done: -1821.85043367 Eh
Zero-point correction 0.462252 Eh
Thermal correction to Energy 0.487184 Eh
Thermal correction to Enthalpy 0.488128 Eh
Thermal correction to Gibbs Free Energy 0.402423 Eh
Sum of electronic and zero-point Energies -1821.388182 Eh
Sum of electronic and thermal Energies -1821.363250 Eh
Sum of electronic and thermal Enthalpies -1821.362305 Eh
Sum of electronic and thermal Free Energies -1821.448011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7126 -2.0626 0.6927 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0045 -170.5608 -171.7456 -1.6515 0.1351 -6.6650

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