GENERAL INFO

Title: 000048026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30762
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: -1699.59300652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5319 8.7250 2.4908 10.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4855 -145.8887 -150.0335 -27.6847 -5.5500 -1.1056

JOB |

Energies

Energy Value Units
SCF Done: -1699.59294252 Eh
Zero-point correction 0.316281 Eh
Thermal correction to Energy 0.337425 Eh
Thermal correction to Enthalpy 0.338369 Eh
Thermal correction to Gibbs Free Energy 0.262870 Eh
Sum of electronic and zero-point Energies -1699.276661 Eh
Sum of electronic and thermal Energies -1699.255518 Eh
Sum of electronic and thermal Enthalpies -1699.254574 Eh
Sum of electronic and thermal Free Energies -1699.330072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1484 8.6234 -0.8741 10.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2577 -137.2694 -149.3893 26.1296 -0.7888 0.1344

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