GENERAL INFO

Title: 000088271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 O 1 S 2
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: -2270.57402846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 2.7639 2.2720 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9774 -181.1965 -179.4950 -9.0802 -4.3204 6.8119

JOB |

Energies

Energy Value Units
SCF Done: -2270.57390646 Eh
Zero-point correction 0.401274 Eh
Thermal correction to Energy 0.428947 Eh
Thermal correction to Enthalpy 0.429891 Eh
Thermal correction to Gibbs Free Energy 0.340578 Eh
Sum of electronic and zero-point Energies -2270.172633 Eh
Sum of electronic and thermal Energies -2270.144959 Eh
Sum of electronic and thermal Enthalpies -2270.144015 Eh
Sum of electronic and thermal Free Energies -2270.233329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9120 -2.9468 -1.7084 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6644 -173.7125 -184.1358 -5.8076 -7.2506 5.9762

Report data Creative Commons License
This HTML file Creative Commons License