GENERAL INFO

Title: 000263619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2O4S
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: -1810.67491462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8348 4.5907 -0.4435 9.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8570 -164.6350 -145.6038 -10.0997 5.7931 1.2898

JOB |

Energies

Energy Value Units
SCF Done: -1810.67474841 Eh
Zero-point correction 0.297044 Eh
Thermal correction to Energy 0.318227 Eh
Thermal correction to Enthalpy 0.319171 Eh
Thermal correction to Gibbs Free Energy 0.242598 Eh
Sum of electronic and zero-point Energies -1810.377704 Eh
Sum of electronic and thermal Energies -1810.356521 Eh
Sum of electronic and thermal Enthalpies -1810.355577 Eh
Sum of electronic and thermal Free Energies -1810.432151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9335 4.1026 -1.6945 9.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2318 -164.1208 -144.3028 -10.3982 4.2022 0.8894

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