GENERAL INFO

Title: 000072563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 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: -1967.60161119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9236 -0.8892 -2.4790 3.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5875 -163.2757 -176.7699 -28.9552 4.2995 -14.6922

JOB |

Energies

Energy Value Units
SCF Done: -1967.60158896 Eh
Zero-point correction 0.392704 Eh
Thermal correction to Energy 0.420255 Eh
Thermal correction to Enthalpy 0.421199 Eh
Thermal correction to Gibbs Free Energy 0.330910 Eh
Sum of electronic and zero-point Energies -1967.208885 Eh
Sum of electronic and thermal Energies -1967.181334 Eh
Sum of electronic and thermal Enthalpies -1967.180390 Eh
Sum of electronic and thermal Free Energies -1967.270679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9631 -0.5352 2.5488 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9207 -160.6577 -179.8409 29.2098 0.1936 12.9223

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