GENERAL INFO

Title: 000289627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2O2S
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: -2086.52563292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 -6.3092 2.7290 6.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3327 -150.9338 -143.2696 4.7938 1.9121 6.1485

JOB |

Energies

Energy Value Units
SCF Done: -2086.52563115 Eh
Zero-point correction 0.274016 Eh
Thermal correction to Energy 0.295194 Eh
Thermal correction to Enthalpy 0.296139 Eh
Thermal correction to Gibbs Free Energy 0.220714 Eh
Sum of electronic and zero-point Energies -2086.251615 Eh
Sum of electronic and thermal Energies -2086.230437 Eh
Sum of electronic and thermal Enthalpies -2086.229492 Eh
Sum of electronic and thermal Free Energies -2086.304917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0411 6.0113 3.3939 6.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8272 -143.4400 -144.8519 6.6413 -1.9330 -5.9331

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