GENERAL INFO

Title: 000031385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1608.67489602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.0554 5.2315 5.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1051 -123.8310 -147.1918 -1.4470 -2.1903 -0.3489

JOB |

Energies

Energy Value Units
SCF Done: -1608.67481306 Eh
Zero-point correction 0.333935 Eh
Thermal correction to Energy 0.356627 Eh
Thermal correction to Enthalpy 0.357571 Eh
Thermal correction to Gibbs Free Energy 0.276956 Eh
Sum of electronic and zero-point Energies -1608.340878 Eh
Sum of electronic and thermal Energies -1608.318186 Eh
Sum of electronic and thermal Enthalpies -1608.317242 Eh
Sum of electronic and thermal Free Energies -1608.397857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 0.7531 -5.1873 5.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5134 -124.3269 -146.6865 2.0821 -4.3164 3.3591

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