GENERAL INFO

Title: 000029292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1705.31025001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -2.6366 1.5704 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5236 -151.9550 -155.4288 5.6912 4.1307 1.6084

JOB |

Energies

Energy Value Units
SCF Done: -1705.31003076 Eh
Zero-point correction 0.398232 Eh
Thermal correction to Energy 0.420911 Eh
Thermal correction to Enthalpy 0.421856 Eh
Thermal correction to Gibbs Free Energy 0.343803 Eh
Sum of electronic and zero-point Energies -1704.911798 Eh
Sum of electronic and thermal Energies -1704.889119 Eh
Sum of electronic and thermal Enthalpies -1704.888175 Eh
Sum of electronic and thermal Free Energies -1704.966227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 -2.8139 -1.6328 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8473 -153.5189 -155.3114 -4.6749 3.8630 -0.3906

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