GENERAL INFO

Title: 000200764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 1 O 2 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: -1761.02302583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4940 0.9032 -0.6422 3.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3832 -144.7684 -147.3914 5.4273 0.0902 -2.4055

JOB |

Energies

Energy Value Units
SCF Done: -1761.02298265 Eh
Zero-point correction 0.362159 Eh
Thermal correction to Energy 0.384545 Eh
Thermal correction to Enthalpy 0.385489 Eh
Thermal correction to Gibbs Free Energy 0.308028 Eh
Sum of electronic and zero-point Energies -1760.660824 Eh
Sum of electronic and thermal Energies -1760.638437 Eh
Sum of electronic and thermal Enthalpies -1760.637493 Eh
Sum of electronic and thermal Free Energies -1760.714954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4522 1.1000 -0.5527 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6506 -143.7099 -147.9155 5.1129 0.9157 -2.0640

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