GENERAL INFO

Title: 000279685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClNO3S
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: -1988.27421094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8960 -1.8010 1.1617 7.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3474 -174.0588 -168.6366 -13.2255 -2.1757 1.6729

JOB |

Energies

Energy Value Units
SCF Done: -1988.27421761 Eh
Zero-point correction 0.383805 Eh
Thermal correction to Energy 0.411444 Eh
Thermal correction to Enthalpy 0.412388 Eh
Thermal correction to Gibbs Free Energy 0.323573 Eh
Sum of electronic and zero-point Energies -1987.890412 Eh
Sum of electronic and thermal Energies -1987.862774 Eh
Sum of electronic and thermal Enthalpies -1987.861830 Eh
Sum of electronic and thermal Free Energies -1987.950645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7768 2.0417 -1.4292 7.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4066 -174.0222 -169.2621 11.1893 0.5520 2.1746

Report data Creative Commons License
This HTML file Creative Commons License