GENERAL INFO

Title: 000032249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 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: -1871.39275475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1940 1.2218 -0.0167 6.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4421 -162.1973 -169.5039 5.4111 -5.4620 3.5467

JOB |

Energies

Energy Value Units
SCF Done: -1871.39270170 Eh
Zero-point correction 0.379332 Eh
Thermal correction to Energy 0.404874 Eh
Thermal correction to Enthalpy 0.405818 Eh
Thermal correction to Gibbs Free Energy 0.319939 Eh
Sum of electronic and zero-point Energies -1871.013370 Eh
Sum of electronic and thermal Energies -1870.987828 Eh
Sum of electronic and thermal Enthalpies -1870.986884 Eh
Sum of electronic and thermal Free Energies -1871.072763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1701 1.2478 0.4776 6.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3253 -161.1635 -169.9207 -5.1246 -5.4784 -2.2150

Report data Creative Commons License
This HTML file Creative Commons License