GENERAL INFO

Title: 000211642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO3S2
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: -2078.41528589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 -1.5104 -5.1882 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4832 -143.1913 -158.8924 15.5953 12.6829 -1.3021

JOB |

Energies

Energy Value Units
SCF Done: -2078.41526737 Eh
Zero-point correction 0.275569 Eh
Thermal correction to Energy 0.297106 Eh
Thermal correction to Enthalpy 0.298050 Eh
Thermal correction to Gibbs Free Energy 0.221719 Eh
Sum of electronic and zero-point Energies -2078.139699 Eh
Sum of electronic and thermal Energies -2078.118161 Eh
Sum of electronic and thermal Enthalpies -2078.117217 Eh
Sum of electronic and thermal Free Energies -2078.193549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 -4.4703 3.0247 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5787 -155.8538 -143.9663 5.3823 -17.9245 5.1912

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