GENERAL INFO

Title: 000177861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1777.17687817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4998 -1.4551 -0.7446 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2695 -146.5485 -167.4783 -15.8344 0.5097 2.2234

JOB |

Energies

Energy Value Units
SCF Done: -1777.17689058 Eh
Zero-point correction 0.353824 Eh
Thermal correction to Energy 0.375730 Eh
Thermal correction to Enthalpy 0.376674 Eh
Thermal correction to Gibbs Free Energy 0.300183 Eh
Sum of electronic and zero-point Energies -1776.823067 Eh
Sum of electronic and thermal Energies -1776.801160 Eh
Sum of electronic and thermal Enthalpies -1776.800216 Eh
Sum of electronic and thermal Free Energies -1776.876708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 -1.3139 0.9167 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4099 -144.7944 -166.5137 16.0498 -0.6633 -4.8270

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