GENERAL INFO

Title: 000004917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1797.42575104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0630 1.8979 -0.5079 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4683 -165.5852 -164.0870 -3.2091 -3.9997 2.0512

JOB |

Energies

Energy Value Units
SCF Done: -1797.42569059 Eh
Zero-point correction 0.400568 Eh
Thermal correction to Energy 0.422855 Eh
Thermal correction to Enthalpy 0.423799 Eh
Thermal correction to Gibbs Free Energy 0.348034 Eh
Sum of electronic and zero-point Energies -1797.025122 Eh
Sum of electronic and thermal Energies -1797.002836 Eh
Sum of electronic and thermal Enthalpies -1797.001892 Eh
Sum of electronic and thermal Free Energies -1797.077657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0219 -1.9893 0.2619 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2804 -165.3814 -163.4815 1.9033 4.5229 1.6499

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