GENERAL INFO

Title: 000224215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131120
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: -2086.63972186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 6.0096 0.0004 6.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0028 -134.4266 -135.7756 0.0115 7.8114 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2086.63974748 Eh
Zero-point correction 0.279090 Eh
Thermal correction to Energy 0.300250 Eh
Thermal correction to Enthalpy 0.301194 Eh
Thermal correction to Gibbs Free Energy 0.221582 Eh
Sum of electronic and zero-point Energies -2086.360657 Eh
Sum of electronic and thermal Energies -2086.339497 Eh
Sum of electronic and thermal Enthalpies -2086.338553 Eh
Sum of electronic and thermal Free Energies -2086.418166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 6.0096 -0.0027 6.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6664 -133.4107 -136.1106 0.0106 8.7417 -0.0008

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