GENERAL INFO

Title: 000135096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2042.28312883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6325 -0.5353 1.2657 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6283 -204.5628 -178.2784 -5.2970 -0.6367 -4.5702

JOB |

Energies

Energy Value Units
SCF Done: -2042.28308208 Eh
Zero-point correction 0.367267 Eh
Thermal correction to Energy 0.393670 Eh
Thermal correction to Enthalpy 0.394614 Eh
Thermal correction to Gibbs Free Energy 0.307778 Eh
Sum of electronic and zero-point Energies -2041.915815 Eh
Sum of electronic and thermal Energies -2041.889412 Eh
Sum of electronic and thermal Enthalpies -2041.888468 Eh
Sum of electronic and thermal Free Energies -2041.975304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0338 0.0907 1.0999 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9718 -195.0437 -178.3949 -16.9940 0.1233 5.2447

Report data Creative Commons License
This HTML file Creative Commons License