GENERAL INFO

Title: 000222557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO2S
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: -1333.92450179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9987 -1.3337 -2.4225 4.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1392 -87.0784 -89.2780 -2.5724 -11.8399 -0.6024

JOB |

Energies

Energy Value Units
SCF Done: -1333.92451198 Eh
Zero-point correction 0.138384 Eh
Thermal correction to Energy 0.150787 Eh
Thermal correction to Enthalpy 0.151731 Eh
Thermal correction to Gibbs Free Energy 0.099564 Eh
Sum of electronic and zero-point Energies -1333.786128 Eh
Sum of electronic and thermal Energies -1333.773725 Eh
Sum of electronic and thermal Enthalpies -1333.772781 Eh
Sum of electronic and thermal Free Energies -1333.824948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7765 1.7658 2.5011 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3091 -87.6081 -90.8259 2.2522 10.1540 -1.7823

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