GENERAL INFO

Title: 000202440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1775.72220683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 -2.8871 -0.4405 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8638 -145.7133 -166.4787 1.4529 -10.1258 -3.4282

JOB |

Energies

Energy Value Units
SCF Done: -1775.72218683 Eh
Zero-point correction 0.324633 Eh
Thermal correction to Energy 0.346983 Eh
Thermal correction to Enthalpy 0.347928 Eh
Thermal correction to Gibbs Free Energy 0.271561 Eh
Sum of electronic and zero-point Energies -1775.397554 Eh
Sum of electronic and thermal Energies -1775.375203 Eh
Sum of electronic and thermal Enthalpies -1775.374259 Eh
Sum of electronic and thermal Free Energies -1775.450625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1519 0.2564 -0.1862 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0478 -138.7247 -162.7975 -5.6147 -1.6517 -13.8211

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