GENERAL INFO

Title: 000026782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 1 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: -1547.31288258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0541 -2.2518 0.7371 5.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5497 -122.5590 -123.2577 4.2629 -3.8004 0.7669

JOB |

Energies

Energy Value Units
SCF Done: -1547.31292812 Eh
Zero-point correction 0.276508 Eh
Thermal correction to Energy 0.295663 Eh
Thermal correction to Enthalpy 0.296607 Eh
Thermal correction to Gibbs Free Energy 0.225064 Eh
Sum of electronic and zero-point Energies -1547.036420 Eh
Sum of electronic and thermal Energies -1547.017265 Eh
Sum of electronic and thermal Enthalpies -1547.016321 Eh
Sum of electronic and thermal Free Energies -1547.087864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0369 2.3967 0.2029 5.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4478 -122.8436 -122.8762 4.6664 1.5185 -1.0255

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