GENERAL INFO

Title: 000284385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2S
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: -1602.72454171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3458 5.8328 0.0123 6.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2518 -133.1498 -129.4644 -20.1792 2.9254 -0.8086

JOB |

Energies

Energy Value Units
SCF Done: -1602.72453633 Eh
Zero-point correction 0.227374 Eh
Thermal correction to Energy 0.244267 Eh
Thermal correction to Enthalpy 0.245211 Eh
Thermal correction to Gibbs Free Energy 0.181532 Eh
Sum of electronic and zero-point Energies -1602.497162 Eh
Sum of electronic and thermal Energies -1602.480269 Eh
Sum of electronic and thermal Enthalpies -1602.479325 Eh
Sum of electronic and thermal Free Energies -1602.543005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7223 5.6661 0.0659 6.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2854 -129.0211 -129.4152 -21.0999 2.7660 -1.0646

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