GENERAL INFO

Title: 000004305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1699.63064117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0281 5.7001 -4.0131 7.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6229 -142.3548 -143.3342 1.9064 -19.9940 12.0996

JOB |

Energies

Energy Value Units
SCF Done: -1699.63060158 Eh
Zero-point correction 0.313892 Eh
Thermal correction to Energy 0.336333 Eh
Thermal correction to Enthalpy 0.337277 Eh
Thermal correction to Gibbs Free Energy 0.257706 Eh
Sum of electronic and zero-point Energies -1699.316710 Eh
Sum of electronic and thermal Energies -1699.294269 Eh
Sum of electronic and thermal Enthalpies -1699.293325 Eh
Sum of electronic and thermal Free Energies -1699.372896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 -5.9202 -3.6599 7.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0953 -142.5607 -141.6435 3.3173 19.9484 -12.5158

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