GENERAL INFO

Title: 000063734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 O 1 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: -1871.41950187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7877 -1.2520 0.2880 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4171 -161.0801 -163.7432 2.7808 5.9931 -3.4667

JOB |

Energies

Energy Value Units
SCF Done: -1871.41941113 Eh
Zero-point correction 0.377789 Eh
Thermal correction to Energy 0.403594 Eh
Thermal correction to Enthalpy 0.404538 Eh
Thermal correction to Gibbs Free Energy 0.317177 Eh
Sum of electronic and zero-point Energies -1871.041622 Eh
Sum of electronic and thermal Energies -1871.015817 Eh
Sum of electronic and thermal Enthalpies -1871.014873 Eh
Sum of electronic and thermal Free Energies -1871.102234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4451 -3.0040 0.4466 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6962 -165.0869 -163.7070 5.5077 4.9152 -3.2874

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