GENERAL INFO

Title: 000292538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO4S
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: -2022.95139375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8000 -6.6425 0.6782 8.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4775 -172.2670 -180.4975 15.8586 -11.0864 2.0020

JOB |

Energies

Energy Value Units
SCF Done: -2022.95131692 Eh
Zero-point correction 0.338080 Eh
Thermal correction to Energy 0.364983 Eh
Thermal correction to Enthalpy 0.365927 Eh
Thermal correction to Gibbs Free Energy 0.276005 Eh
Sum of electronic and zero-point Energies -2022.613237 Eh
Sum of electronic and thermal Energies -2022.586334 Eh
Sum of electronic and thermal Enthalpies -2022.585390 Eh
Sum of electronic and thermal Free Energies -2022.675312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3958 4.6739 1.2971 8.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4462 -172.6484 -188.2216 5.4243 -2.5288 -2.7886

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