GENERAL INFO

Title: 000099712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 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: -1742.16312852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8163 -1.4916 0.0381 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7671 -156.7369 -161.6110 0.0216 -4.3940 -0.9876

JOB |

Energies

Energy Value Units
SCF Done: -1742.16291693 Eh
Zero-point correction 0.384733 Eh
Thermal correction to Energy 0.406605 Eh
Thermal correction to Enthalpy 0.407549 Eh
Thermal correction to Gibbs Free Energy 0.331940 Eh
Sum of electronic and zero-point Energies -1741.778184 Eh
Sum of electronic and thermal Energies -1741.756312 Eh
Sum of electronic and thermal Enthalpies -1741.755368 Eh
Sum of electronic and thermal Free Energies -1741.830977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4450 -1.8538 -0.0574 2.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2723 -155.6332 -161.7337 -1.7586 -4.3403 0.2434

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