GENERAL INFO

Title: 000269706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2OS
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: -1738.80743147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6762 3.0359 -0.0168 4.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7232 -158.4703 -143.4802 23.1607 -12.3187 -10.8498

JOB |

Energies

Energy Value Units
SCF Done: -1738.80744572 Eh
Zero-point correction 0.332049 Eh
Thermal correction to Energy 0.353440 Eh
Thermal correction to Enthalpy 0.354385 Eh
Thermal correction to Gibbs Free Energy 0.279215 Eh
Sum of electronic and zero-point Energies -1738.475397 Eh
Sum of electronic and thermal Energies -1738.454005 Eh
Sum of electronic and thermal Enthalpies -1738.453061 Eh
Sum of electronic and thermal Free Energies -1738.528230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7128 -2.9889 0.1035 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2292 -158.7558 -144.2872 24.6034 12.6577 9.7182

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