GENERAL INFO

Title: 000038157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 3 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: -2332.01123852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7132 -6.7492 0.4066 8.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0580 -155.2051 -188.9026 6.2426 1.1276 -0.7641

JOB |

Energies

Energy Value Units
SCF Done: -2332.01125218 Eh
Zero-point correction 0.392518 Eh
Thermal correction to Energy 0.420041 Eh
Thermal correction to Enthalpy 0.420985 Eh
Thermal correction to Gibbs Free Energy 0.329776 Eh
Sum of electronic and zero-point Energies -2331.618735 Eh
Sum of electronic and thermal Energies -2331.591211 Eh
Sum of electronic and thermal Enthalpies -2331.590267 Eh
Sum of electronic and thermal Free Energies -2331.681476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2244 6.2862 -0.3267 8.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2889 -158.6630 -188.6797 -4.5479 -1.7794 1.3199

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