GENERAL INFO

Title: 000023262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 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: -1684.68907127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 1.3497 1.0227 1.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0337 -147.7835 -134.3545 1.9465 1.8044 3.4382

JOB |

Energies

Energy Value Units
SCF Done: -1684.68909383 Eh
Zero-point correction 0.335107 Eh
Thermal correction to Energy 0.356710 Eh
Thermal correction to Enthalpy 0.357654 Eh
Thermal correction to Gibbs Free Energy 0.281281 Eh
Sum of electronic and zero-point Energies -1684.353987 Eh
Sum of electronic and thermal Energies -1684.332384 Eh
Sum of electronic and thermal Enthalpies -1684.331440 Eh
Sum of electronic and thermal Free Energies -1684.407813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 0.5433 -1.1139 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6449 -139.5654 -134.1006 -2.9562 -1.4763 -3.0655

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