GENERAL INFO

Title: 000293344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN2O3S
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: -1965.22211762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3770 -5.3364 5.7875 9.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3444 -171.6242 -171.9113 -11.2988 5.7847 -7.7753

JOB |

Energies

Energy Value Units
SCF Done: -1965.22204693 Eh
Zero-point correction 0.348664 Eh
Thermal correction to Energy 0.374724 Eh
Thermal correction to Enthalpy 0.375668 Eh
Thermal correction to Gibbs Free Energy 0.288231 Eh
Sum of electronic and zero-point Energies -1964.873383 Eh
Sum of electronic and thermal Energies -1964.847323 Eh
Sum of electronic and thermal Enthalpies -1964.846379 Eh
Sum of electronic and thermal Free Energies -1964.933816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3631 -7.1738 -0.9491 9.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7007 -166.7037 -179.2465 13.6008 -1.6453 2.6092

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