GENERAL INFO

Title: 000063736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 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: -1792.91196995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3412 -0.5767 0.3107 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0134 -152.9372 -149.5149 1.3834 -1.1332 -3.4419

JOB |

Energies

Energy Value Units
SCF Done: -1792.91196911 Eh
Zero-point correction 0.321810 Eh
Thermal correction to Energy 0.345015 Eh
Thermal correction to Enthalpy 0.345959 Eh
Thermal correction to Gibbs Free Energy 0.264343 Eh
Sum of electronic and zero-point Energies -1792.590159 Eh
Sum of electronic and thermal Energies -1792.566954 Eh
Sum of electronic and thermal Enthalpies -1792.566010 Eh
Sum of electronic and thermal Free Energies -1792.647626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3123 -0.6557 0.4943 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9979 -152.7672 -149.9175 0.4892 -0.7429 -3.5214

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