GENERAL INFO

Title: 000040609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 O 3 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: -2020.45625960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8823 -0.0192 1.6247 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9261 -178.1349 -165.2140 3.9909 -7.4831 0.9080

JOB |

Energies

Energy Value Units
SCF Done: -2020.45611098 Eh
Zero-point correction 0.362472 Eh
Thermal correction to Energy 0.389226 Eh
Thermal correction to Enthalpy 0.390170 Eh
Thermal correction to Gibbs Free Energy 0.301497 Eh
Sum of electronic and zero-point Energies -2020.093639 Eh
Sum of electronic and thermal Energies -2020.066885 Eh
Sum of electronic and thermal Enthalpies -2020.065941 Eh
Sum of electronic and thermal Free Energies -2020.154614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6299 0.3583 -1.8450 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5362 -178.4179 -163.4924 -2.2985 -6.9069 -2.8951

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