GENERAL INFO

Title: 000065750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1704.10331885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6239 -0.3820 -0.1623 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2853 -145.9255 -149.7103 -4.0078 -7.7901 1.2547

JOB |

Energies

Energy Value Units
SCF Done: -1704.10321509 Eh
Zero-point correction 0.375862 Eh
Thermal correction to Energy 0.398632 Eh
Thermal correction to Enthalpy 0.399577 Eh
Thermal correction to Gibbs Free Energy 0.321982 Eh
Sum of electronic and zero-point Energies -1703.727353 Eh
Sum of electronic and thermal Energies -1703.704583 Eh
Sum of electronic and thermal Enthalpies -1703.703639 Eh
Sum of electronic and thermal Free Energies -1703.781233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6220 -0.2720 0.3301 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1491 -146.2351 -148.7450 5.0627 -7.1055 -0.8155

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