GENERAL INFO

Title: 000282236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO2S
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: -1625.96490113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6921 6.5089 -0.4265 8.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8773 -139.7105 -130.0852 16.3853 0.8066 0.5790

JOB |

Energies

Energy Value Units
SCF Done: -1625.96483175 Eh
Zero-point correction 0.264724 Eh
Thermal correction to Energy 0.284048 Eh
Thermal correction to Enthalpy 0.284992 Eh
Thermal correction to Gibbs Free Energy 0.216805 Eh
Sum of electronic and zero-point Energies -1625.700107 Eh
Sum of electronic and thermal Energies -1625.680784 Eh
Sum of electronic and thermal Enthalpies -1625.679840 Eh
Sum of electronic and thermal Free Energies -1625.748027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1653 2.8713 0.1475 8.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5645 -123.4924 -130.2714 10.5583 2.2358 -0.2962

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