GENERAL INFO

Title: 000004427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 3 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: -1737.90513027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 1.7959 4.4906 4.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0945 -157.2422 -142.7001 -0.8245 18.2341 4.7254

JOB |

Energies

Energy Value Units
SCF Done: -1737.90510005 Eh
Zero-point correction 0.331961 Eh
Thermal correction to Energy 0.356706 Eh
Thermal correction to Enthalpy 0.357651 Eh
Thermal correction to Gibbs Free Energy 0.272702 Eh
Sum of electronic and zero-point Energies -1737.573139 Eh
Sum of electronic and thermal Energies -1737.548394 Eh
Sum of electronic and thermal Enthalpies -1737.547449 Eh
Sum of electronic and thermal Free Energies -1737.632398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -3.7993 -2.9642 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1878 -144.9019 -152.2317 13.4499 10.7790 10.6550

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