GENERAL INFO

Title: 000053732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35166
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: -1740.01031353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4803 -1.5500 -3.8744 5.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0013 -152.3910 -153.6982 6.4973 -17.9482 3.5925

JOB |

Energies

Energy Value Units
SCF Done: -1740.01025431 Eh
Zero-point correction 0.349551 Eh
Thermal correction to Energy 0.373571 Eh
Thermal correction to Enthalpy 0.374515 Eh
Thermal correction to Gibbs Free Energy 0.288133 Eh
Sum of electronic and zero-point Energies -1739.660703 Eh
Sum of electronic and thermal Energies -1739.636683 Eh
Sum of electronic and thermal Enthalpies -1739.635739 Eh
Sum of electronic and thermal Free Energies -1739.722121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4197 0.3883 4.2050 5.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5632 -155.2050 -149.8015 -13.7113 -14.6981 -2.6872

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