GENERAL INFO

Title: 000209473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1777.96286224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8989 -3.4538 -2.4319 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8749 -153.7154 -166.4027 -2.8380 -10.5887 7.0744

JOB |

Energies

Energy Value Units
SCF Done: -1777.96282561 Eh
Zero-point correction 0.358652 Eh
Thermal correction to Energy 0.380365 Eh
Thermal correction to Enthalpy 0.381309 Eh
Thermal correction to Gibbs Free Energy 0.308011 Eh
Sum of electronic and zero-point Energies -1777.604174 Eh
Sum of electronic and thermal Energies -1777.582461 Eh
Sum of electronic and thermal Enthalpies -1777.581516 Eh
Sum of electronic and thermal Free Energies -1777.654815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -2.9843 -2.8554 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4156 -155.5113 -162.5929 -0.3380 -11.7313 9.3178

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