GENERAL INFO

Title: 000208542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 2 O 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: -1585.43924328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1277 -3.5008 -0.4241 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8186 -139.9026 -118.3892 0.8166 1.9087 5.2754

JOB |

Energies

Energy Value Units
SCF Done: -1585.43923770 Eh
Zero-point correction 0.294594 Eh
Thermal correction to Energy 0.314512 Eh
Thermal correction to Enthalpy 0.315456 Eh
Thermal correction to Gibbs Free Energy 0.244334 Eh
Sum of electronic and zero-point Energies -1585.144644 Eh
Sum of electronic and thermal Energies -1585.124726 Eh
Sum of electronic and thermal Enthalpies -1585.123782 Eh
Sum of electronic and thermal Free Energies -1585.194904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4762 -2.5384 -2.2552 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6450 -136.6495 -122.0381 -0.8134 1.4018 -8.8973

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