GENERAL INFO

Title: 000023045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 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: -1718.90388756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7981 1.6668 0.2742 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8545 -157.9635 -143.1727 9.0451 -0.4058 4.9709

JOB |

Energies

Energy Value Units
SCF Done: -1718.90389732 Eh
Zero-point correction 0.340011 Eh
Thermal correction to Energy 0.362633 Eh
Thermal correction to Enthalpy 0.363578 Eh
Thermal correction to Gibbs Free Energy 0.283549 Eh
Sum of electronic and zero-point Energies -1718.563886 Eh
Sum of electronic and thermal Energies -1718.541264 Eh
Sum of electronic and thermal Enthalpies -1718.540320 Eh
Sum of electronic and thermal Free Energies -1718.620348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3322 1.8369 -0.0731 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8555 -158.5350 -145.6793 1.4224 0.3100 7.5813

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