GENERAL INFO

Title: 000256557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O2S
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: -1812.74120331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 2.7709 1.6349 3.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9839 -161.6146 -151.1789 24.8119 -14.9928 -6.2858

JOB |

Energies

Energy Value Units
SCF Done: -1812.74120399 Eh
Zero-point correction 0.314501 Eh
Thermal correction to Energy 0.335705 Eh
Thermal correction to Enthalpy 0.336649 Eh
Thermal correction to Gibbs Free Energy 0.261045 Eh
Sum of electronic and zero-point Energies -1812.426703 Eh
Sum of electronic and thermal Energies -1812.405499 Eh
Sum of electronic and thermal Enthalpies -1812.404555 Eh
Sum of electronic and thermal Free Energies -1812.480159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 -1.8572 2.6126 3.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3232 -149.7219 -157.7215 26.8099 -1.2057 9.2415

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