GENERAL INFO

Title: 000163920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 O 4 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: -1869.57954914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9705 -4.6866 1.3421 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9061 -166.4801 -148.9408 0.3335 -2.4770 8.2871

JOB |

Energies

Energy Value Units
SCF Done: -1869.57958421 Eh
Zero-point correction 0.295421 Eh
Thermal correction to Energy 0.318236 Eh
Thermal correction to Enthalpy 0.319180 Eh
Thermal correction to Gibbs Free Energy 0.238452 Eh
Sum of electronic and zero-point Energies -1869.284163 Eh
Sum of electronic and thermal Energies -1869.261348 Eh
Sum of electronic and thermal Enthalpies -1869.260404 Eh
Sum of electronic and thermal Free Energies -1869.341133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -4.1459 2.6576 4.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2053 -164.7817 -149.8523 1.1540 -3.3231 9.0624

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