GENERAL INFO

Title: 000054855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34594
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: -1684.69785946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 -2.3842 0.3782 2.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9590 -148.8178 -139.2980 0.3399 8.5876 3.1251

JOB |

Energies

Energy Value Units
SCF Done: -1684.69778487 Eh
Zero-point correction 0.334549 Eh
Thermal correction to Energy 0.355286 Eh
Thermal correction to Enthalpy 0.356231 Eh
Thermal correction to Gibbs Free Energy 0.283075 Eh
Sum of electronic and zero-point Energies -1684.363236 Eh
Sum of electronic and thermal Energies -1684.342498 Eh
Sum of electronic and thermal Enthalpies -1684.341554 Eh
Sum of electronic and thermal Free Energies -1684.414710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 -2.4019 -0.2660 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3798 -147.6355 -138.7093 -1.1031 8.2063 -3.5461

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