GENERAL INFO

Title: 000145801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 2 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1891.87380045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 2.2420 4.4519 5.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8884 -195.9691 -188.7473 20.2717 15.1555 -10.7607

JOB |

Energies

Energy Value Units
SCF Done: -1891.87371154 Eh
Zero-point correction 0.372960 Eh
Thermal correction to Energy 0.399258 Eh
Thermal correction to Enthalpy 0.400202 Eh
Thermal correction to Gibbs Free Energy 0.313536 Eh
Sum of electronic and zero-point Energies -1891.500751 Eh
Sum of electronic and thermal Energies -1891.474453 Eh
Sum of electronic and thermal Enthalpies -1891.473509 Eh
Sum of electronic and thermal Free Energies -1891.560176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -3.5908 4.3970 5.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8170 -198.6494 -183.6542 22.8334 -6.3760 5.6167

Report data Creative Commons License
This HTML file Creative Commons License