GENERAL INFO

Title: 000227344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO2S
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: -1623.70158662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4231 4.4076 0.1069 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8298 -128.2290 -127.6606 -12.7109 -1.7875 3.3600

JOB |

Energies

Energy Value Units
SCF Done: -1623.70160863 Eh
Zero-point correction 0.222792 Eh
Thermal correction to Energy 0.239714 Eh
Thermal correction to Enthalpy 0.240658 Eh
Thermal correction to Gibbs Free Energy 0.176333 Eh
Sum of electronic and zero-point Energies -1623.478817 Eh
Sum of electronic and thermal Energies -1623.461895 Eh
Sum of electronic and thermal Enthalpies -1623.460951 Eh
Sum of electronic and thermal Free Energies -1623.525276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2935 4.4146 0.5559 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9553 -128.4513 -128.8461 12.2857 0.1709 -4.0709

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