GENERAL INFO

Title: 000013113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10265
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: -1778.06408850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4600 3.2907 3.2262 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7001 -152.5237 -160.0828 -0.1287 -6.1926 -3.9517

JOB |

Energies

Energy Value Units
SCF Done: -1778.06407258 Eh
Zero-point correction 0.356359 Eh
Thermal correction to Energy 0.380060 Eh
Thermal correction to Enthalpy 0.381004 Eh
Thermal correction to Gibbs Free Energy 0.300586 Eh
Sum of electronic and zero-point Energies -1777.707713 Eh
Sum of electronic and thermal Energies -1777.684013 Eh
Sum of electronic and thermal Enthalpies -1777.683068 Eh
Sum of electronic and thermal Free Energies -1777.763487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7828 4.2673 0.2406 4.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7011 -154.8451 -152.0154 6.2325 -5.1586 2.6704

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