GENERAL INFO

Title: 000052006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.28843009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9349 -7.5218 0.0914 15.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9106 -111.7598 -99.4633 -17.0350 0.1375 0.1276

JOB |

Energies

Energy Value Units
SCF Done: -1491.28844026 Eh
Zero-point correction 0.264652 Eh
Thermal correction to Energy 0.282159 Eh
Thermal correction to Enthalpy 0.283103 Eh
Thermal correction to Gibbs Free Energy 0.217421 Eh
Sum of electronic and zero-point Energies -1491.023788 Eh
Sum of electronic and thermal Energies -1491.006282 Eh
Sum of electronic and thermal Enthalpies -1491.005338 Eh
Sum of electronic and thermal Free Energies -1491.071020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9884 -7.2819 -0.2191 16.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6553 -112.3901 -99.4746 17.3683 0.4222 -0.4035

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