GENERAL INFO

Title: 000217969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2O3S
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: -1851.09108453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3406 1.7138 -1.1464 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8419 -152.7342 -154.7193 -7.4670 -9.0938 7.4525

JOB |

Energies

Energy Value Units
SCF Done: -1851.09106177 Eh
Zero-point correction 0.332828 Eh
Thermal correction to Energy 0.355847 Eh
Thermal correction to Enthalpy 0.356791 Eh
Thermal correction to Gibbs Free Energy 0.275800 Eh
Sum of electronic and zero-point Energies -1850.758234 Eh
Sum of electronic and thermal Energies -1850.735215 Eh
Sum of electronic and thermal Enthalpies -1850.734271 Eh
Sum of electronic and thermal Free Energies -1850.815262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 2.3922 1.3852 3.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4863 -158.2204 -153.7410 7.5077 -10.8489 -4.3905

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