GENERAL INFO

Title: 000087313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1739.96973712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0998 -1.0005 -1.9621 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5215 -143.4847 -155.2731 -2.2885 5.9605 5.9995

JOB |

Energies

Energy Value Units
SCF Done: -1739.96961057 Eh
Zero-point correction 0.350765 Eh
Thermal correction to Energy 0.373073 Eh
Thermal correction to Enthalpy 0.374017 Eh
Thermal correction to Gibbs Free Energy 0.297897 Eh
Sum of electronic and zero-point Energies -1739.618846 Eh
Sum of electronic and thermal Energies -1739.596538 Eh
Sum of electronic and thermal Enthalpies -1739.595593 Eh
Sum of electronic and thermal Free Energies -1739.671714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1645 -0.7394 -2.0065 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2619 -144.2015 -155.7002 -1.4524 4.6963 6.3475

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